boltz-compute 0.21.0 → 0.21.2
This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
- package/CHANGELOG.md +16 -0
- package/package.json +1 -1
- package/resources/predictions/structure-and-binding.d.mts +30 -30
- package/resources/predictions/structure-and-binding.d.mts.map +1 -1
- package/resources/predictions/structure-and-binding.d.ts +30 -30
- package/resources/predictions/structure-and-binding.d.ts.map +1 -1
- package/resources/protein/design.d.mts +2 -2
- package/resources/protein/design.d.ts +2 -2
- package/resources/protein/design.js +2 -2
- package/resources/protein/design.mjs +2 -2
- package/resources/small-molecule/design.d.mts +2 -2
- package/resources/small-molecule/design.d.ts +2 -2
- package/resources/small-molecule/design.js +2 -2
- package/resources/small-molecule/design.mjs +2 -2
- package/src/resources/predictions/structure-and-binding.ts +30 -30
- package/src/resources/protein/design.ts +2 -2
- package/src/resources/small-molecule/design.ts +2 -2
- package/src/version.ts +1 -1
- package/version.d.mts +1 -1
- package/version.d.ts +1 -1
- package/version.js +1 -1
- package/version.mjs +1 -1
package/CHANGELOG.md
CHANGED
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@@ -1,5 +1,21 @@
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# Changelog
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## 0.21.2 (2026-04-13)
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Full Changelog: [v0.21.1...v0.21.2](https://github.com/boltz-bio/boltz-compute-api-typescript/compare/v0.21.1...v0.21.2)
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### Bug Fixes
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* **compute-api:** tighten public schema names and bounds ([adb280d](https://github.com/boltz-bio/boltz-compute-api-typescript/commit/adb280d4226e12b0ed64aa82987e0bd4024ed42a))
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## 0.21.1 (2026-04-13)
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Full Changelog: [v0.21.0...v0.21.1](https://github.com/boltz-bio/boltz-compute-api-typescript/compare/v0.21.0...v0.21.1)
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### Bug Fixes
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* **compute-api:** rename public binding contract terms ([1c2d315](https://github.com/boltz-bio/boltz-compute-api-typescript/commit/1c2d3159c382931750a65526b02d62eaa902de53))
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## 0.21.0 (2026-04-12)
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Full Changelog: [v0.20.7...v0.21.0](https://github.com/boltz-bio/boltz-compute-api-typescript/compare/v0.20.7...v0.21.0)
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package/package.json
CHANGED
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@@ -184,7 +184,7 @@ export declare namespace StructureAndBindingRetrieveResponse {
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* determines chain assignment.
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*/
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entities: Array<Input.ProteinEntityResponse | Input.RnaEntityResponse | Input.DnaEntityResponse | Input.LigandCcdEntityResponse | Input.LigandSmilesEntityResponse>;
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binding?: Input.
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binding?: Input.LigandProteinBindingResponse | Input.ProteinProteinBindingResponse;
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/**
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* Bond constraints between atoms
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*/
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*/
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value: string;
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}
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interface
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interface LigandProteinBindingResponse {
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/**
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* Chain ID of the ligand binder (must have exactly 1 copy, <50 atoms, and only
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* ligands+proteins in entities)
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*/
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binder_chain_id: string;
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type: '
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type: 'ligand_protein_binding';
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}
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interface
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interface ProteinProteinBindingResponse {
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/**
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* Chain IDs of the protein binders
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*/
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binder_chain_ids: Array<string>;
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type: '
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type: 'protein_protein_binding';
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}
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interface Bond {
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atom1: Bond.LigandAtomResponse | Bond.PolymerAtomResponse;
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all_sample_results: Array<Output.AllSampleResult>;
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best_sample: Output.BestSample;
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archive?: Output.Archive;
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binding_metrics?: Output.
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binding_metrics?: Output.LigandProteinBindingMetrics | Output.ProteinProteinBindingMetrics;
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}
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namespace Output {
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interface AllSampleResult {
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*/
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url_expires_at: string;
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}
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interface
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interface LigandProteinBindingMetrics {
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/**
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* Confidence that binding occurs (0-1). Primary metric for hit discovery.
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*/
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* stronger predicted binding.
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*/
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optimization_score: number;
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type: '
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type: 'ligand_protein_binding_metrics';
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}
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interface
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interface ProteinProteinBindingMetrics {
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/**
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* Confidence that binding occurs (0-1). Primary metric for hit discovery.
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*/
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binding_confidence: number;
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type: '
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type: 'protein_protein_binding_metrics';
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}
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}
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}
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* determines chain assignment.
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*/
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entities: Array<Input.ProteinEntityResponse | Input.RnaEntityResponse | Input.DnaEntityResponse | Input.LigandCcdEntityResponse | Input.LigandSmilesEntityResponse>;
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binding?: Input.
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binding?: Input.LigandProteinBindingResponse | Input.ProteinProteinBindingResponse;
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/**
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value: string;
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}
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interface
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interface LigandProteinBindingResponse {
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/**
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* Chain ID of the ligand binder (must have exactly 1 copy, <50 atoms, and only
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* ligands+proteins in entities)
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binder_chain_id: string;
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type: 'ligand_protein_binding';
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}
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interface
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interface ProteinProteinBindingResponse {
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/**
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* Chain IDs of the protein binders
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binder_chain_ids: Array<string>;
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type: 'protein_protein_binding';
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}
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interface Bond {
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atom1: Bond.LigandAtomResponse | Bond.PolymerAtomResponse;
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all_sample_results: Array<Output.AllSampleResult>;
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best_sample: Output.BestSample;
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archive?: Output.Archive;
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binding_metrics?: Output.
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binding_metrics?: Output.LigandProteinBindingMetrics | Output.ProteinProteinBindingMetrics;
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}
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namespace Output {
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interface AllSampleResult {
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*/
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url_expires_at: string;
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}
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interface LigandProteinBindingMetrics {
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* Confidence that binding occurs (0-1). Primary metric for hit discovery.
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*/
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*/
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optimization_score: number;
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type: 'ligand_protein_binding_metrics';
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}
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interface ProteinProteinBindingMetrics {
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binding_confidence: number;
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type: 'protein_protein_binding_metrics';
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}
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}
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}
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entities: Array<Input.ProteinEntity | Input.RnaEntity | Input.DnaEntity | Input.LigandCcdEntity | Input.LigandSmilesEntity>;
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binding?: Input.
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binding?: Input.LigandProteinBinding | Input.ProteinProteinBinding;
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interface LigandProteinBinding {
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interface ProteinProteinBinding {
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interface Bond {
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interface LigandProteinBinding {
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interface ProteinProteinBinding {
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1
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+
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,UAAiB,WAAW;gBAC1B;;mBAEG;gBACH,SAAS,EAAE,MAAM,CAAC;gBAElB;;mBAEG;gBACH,QAAQ,EAAE,MAAM,CAAC;gBAEjB;;mBAEG;gBACH,aAAa,EAAE,MAAM,CAAC;gBAEtB,IAAI,EAAE,cAAc,CAAC;aACtB;YAED,UAAiB,UAAU;gBACzB;;mBAEG;gBACH,SAAS,EAAE,MAAM,CAAC;gBAElB;;mBAEG;gBACH,QAAQ,EAAE,MAAM,CAAC;gBAEjB,IAAI,EAAE,aAAa,CAAC;aACrB;YAED,UAAiB,WAAW;gBAC1B;;mBAEG;gBACH,SAAS,EAAE,MAAM,CAAC;gBAElB;;mBAEG;gBACH,QAAQ,EAAE,MAAM,CAAC;gBAEjB;;mBAEG;gBACH,aAAa,EAAE,MAAM,CAAC;gBAEtB,IAAI,EAAE,cAAc,CAAC;aACtB;SACF;QAED;;WAEG;QACH,UAAiB,gBAAgB;YAC/B;;eAEG;YACH,eAAe,EAAE,MAAM,CAAC;YAExB;;;;eAIG;YACH,gBAAgB,EAAE;gBAAE,CAAC,GAAG,EAAE,MAAM,GAAG,KAAK,CAAC,MAAM,CAAC,CAAA;aAAE,CAAC;YAEnD;;;eAGG;YACH,qBAAqB,EAAE,MAAM,CAAC;YAE9B,IAAI,EAAE,QAAQ,CAAC;YAEf;;eAEG;YACH,KAAK,CAAC,EAAE,OAAO,CAAC;SACjB;QAED,UAAiB,iBAAiB;YAChC;;eAEG;YACH,qBAAqB,EAAE,MAAM,CAAC;YAE9B,MAAM,EAAE,iBAAiB,CAAC,mBAAmB,GAAG,iBAAiB,CAAC,kBAAkB,CAAC;YAErF,MAAM,EAAE,iBAAiB,CAAC,mBAAmB,GAAG,iBAAiB,CAAC,kBAAkB,CAAC;YAErF,IAAI,EAAE,SAAS,CAAC;YAEhB;;eAEG;YACH,KAAK,CAAC,EAAE,OAAO,CAAC;SACjB;QAED,UAAiB,iBAAiB,CAAC;YACjC,UAAiB,mBAAmB;gBAClC;;mBAEG;gBACH,QAAQ,EAAE,MAAM,CAAC;gBAEjB;;mBAEG;gBACH,aAAa,EAAE,MAAM,CAAC;gBAEtB,IAAI,EAAE,iBAAiB,CAAC;aACzB;YAED,UAAiB,kBAAkB;gBACjC;;mBAEG;gBACH,SAAS,EAAE,MAAM,CAAC;gBAElB;;mBAEG;gBACH,QAAQ,EAAE,MAAM,CAAC;gBAEjB,IAAI,EAAE,gBAAgB,CAAC;aACxB;YAED,UAAiB,mBAAmB;gBAClC;;mBAEG;gBACH,QAAQ,EAAE,MAAM,CAAC;gBAEjB;;mBAEG;gBACH,aAAa,EAAE,MAAM,CAAC;gBAEtB,IAAI,EAAE,iBAAiB,CAAC;aACzB;YAED,UAAiB,kBAAkB;gBACjC;;mBAEG;gBACH,SAAS,EAAE,MAAM,CAAC;gBAElB;;mBAEG;gBACH,QAAQ,EAAE,MAAM,CAAC;gBAEjB,IAAI,EAAE,gBAAgB,CAAC;aACxB;SACF;QAED,UAAiB,YAAY;YAC3B;;eAEG;YACH,eAAe,CAAC,EAAE,MAAM,CAAC;YAEzB;;eAEG;YACH,cAAc,CAAC,EAAE,MAAM,CAAC;YAExB;;;eAGG;YACH,UAAU,CAAC,EAAE,MAAM,CAAC;SACrB;KACF;CACF;AAED,MAAM,CAAC,OAAO,WAAW,mBAAmB,CAAC;IAC3C,OAAO,EACL,KAAK,mCAAmC,IAAI,mCAAmC,EAC/E,KAAK,+BAA+B,IAAI,+BAA+B,EACvE,KAAK,qCAAqC,IAAI,qCAAqC,EACnF,KAAK,uCAAuC,IAAI,uCAAuC,EACvF,KAAK,gCAAgC,IAAI,gCAAgC,EACzE,KAAK,0CAA0C,IAAI,0CAA0C,EAC7F,KAAK,iCAAiC,IAAI,iCAAiC,EAC3E,KAAK,6BAA6B,IAAI,6BAA6B,EACnE,KAAK,qCAAqC,IAAI,qCAAqC,EACnF,KAAK,8BAA8B,IAAI,8BAA8B,GACtE,CAAC;CACH"}
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@@ -184,7 +184,7 @@ export declare namespace StructureAndBindingRetrieveResponse {
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184
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* determines chain assignment.
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185
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*/
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entities: Array<Input.ProteinEntityResponse | Input.RnaEntityResponse | Input.DnaEntityResponse | Input.LigandCcdEntityResponse | Input.LigandSmilesEntityResponse>;
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-
binding?: Input.
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+
binding?: Input.LigandProteinBindingResponse | Input.ProteinProteinBindingResponse;
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/**
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* Bond constraints between atoms
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*/
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@@ -354,20 +354,20 @@ export declare namespace StructureAndBindingRetrieveResponse {
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354
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*/
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value: string;
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}
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-
interface
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357
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+
interface LigandProteinBindingResponse {
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358
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/**
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* Chain ID of the ligand binder (must have exactly 1 copy, <50 atoms, and only
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* ligands+proteins in entities)
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361
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*/
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binder_chain_id: string;
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-
type: '
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363
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+
type: 'ligand_protein_binding';
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}
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365
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-
interface
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365
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+
interface ProteinProteinBindingResponse {
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/**
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* Chain IDs of the protein binders
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368
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*/
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369
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binder_chain_ids: Array<string>;
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-
type: '
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+
type: 'protein_protein_binding';
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}
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interface Bond {
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atom1: Bond.LigandAtomResponse | Bond.PolymerAtomResponse;
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@@ -539,7 +539,7 @@ export declare namespace StructureAndBindingRetrieveResponse {
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539
539
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all_sample_results: Array<Output.AllSampleResult>;
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540
540
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best_sample: Output.BestSample;
|
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541
541
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archive?: Output.Archive;
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542
|
-
binding_metrics?: Output.
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542
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+
binding_metrics?: Output.LigandProteinBindingMetrics | Output.ProteinProteinBindingMetrics;
|
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543
543
|
}
|
|
544
544
|
namespace Output {
|
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545
545
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interface AllSampleResult {
|
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@@ -660,7 +660,7 @@ export declare namespace StructureAndBindingRetrieveResponse {
|
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660
660
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*/
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661
661
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url_expires_at: string;
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662
662
|
}
|
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663
|
-
interface
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|
663
|
+
interface LigandProteinBindingMetrics {
|
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664
664
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/**
|
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665
665
|
* Confidence that binding occurs (0-1). Primary metric for hit discovery.
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666
666
|
*/
|
|
@@ -670,14 +670,14 @@ export declare namespace StructureAndBindingRetrieveResponse {
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670
670
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* stronger predicted binding.
|
|
671
671
|
*/
|
|
672
672
|
optimization_score: number;
|
|
673
|
-
type: '
|
|
673
|
+
type: 'ligand_protein_binding_metrics';
|
|
674
674
|
}
|
|
675
|
-
interface
|
|
675
|
+
interface ProteinProteinBindingMetrics {
|
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676
676
|
/**
|
|
677
677
|
* Confidence that binding occurs (0-1). Primary metric for hit discovery.
|
|
678
678
|
*/
|
|
679
679
|
binding_confidence: number;
|
|
680
|
-
type: '
|
|
680
|
+
type: 'protein_protein_binding_metrics';
|
|
681
681
|
}
|
|
682
682
|
}
|
|
683
683
|
}
|
|
@@ -860,7 +860,7 @@ export declare namespace StructureAndBindingStartResponse {
|
|
|
860
860
|
* determines chain assignment.
|
|
861
861
|
*/
|
|
862
862
|
entities: Array<Input.ProteinEntityResponse | Input.RnaEntityResponse | Input.DnaEntityResponse | Input.LigandCcdEntityResponse | Input.LigandSmilesEntityResponse>;
|
|
863
|
-
binding?: Input.
|
|
863
|
+
binding?: Input.LigandProteinBindingResponse | Input.ProteinProteinBindingResponse;
|
|
864
864
|
/**
|
|
865
865
|
* Bond constraints between atoms
|
|
866
866
|
*/
|
|
@@ -1030,20 +1030,20 @@ export declare namespace StructureAndBindingStartResponse {
|
|
|
1030
1030
|
*/
|
|
1031
1031
|
value: string;
|
|
1032
1032
|
}
|
|
1033
|
-
interface
|
|
1033
|
+
interface LigandProteinBindingResponse {
|
|
1034
1034
|
/**
|
|
1035
1035
|
* Chain ID of the ligand binder (must have exactly 1 copy, <50 atoms, and only
|
|
1036
1036
|
* ligands+proteins in entities)
|
|
1037
1037
|
*/
|
|
1038
1038
|
binder_chain_id: string;
|
|
1039
|
-
type: '
|
|
1039
|
+
type: 'ligand_protein_binding';
|
|
1040
1040
|
}
|
|
1041
|
-
interface
|
|
1041
|
+
interface ProteinProteinBindingResponse {
|
|
1042
1042
|
/**
|
|
1043
1043
|
* Chain IDs of the protein binders
|
|
1044
1044
|
*/
|
|
1045
1045
|
binder_chain_ids: Array<string>;
|
|
1046
|
-
type: '
|
|
1046
|
+
type: 'protein_protein_binding';
|
|
1047
1047
|
}
|
|
1048
1048
|
interface Bond {
|
|
1049
1049
|
atom1: Bond.LigandAtomResponse | Bond.PolymerAtomResponse;
|
|
@@ -1215,7 +1215,7 @@ export declare namespace StructureAndBindingStartResponse {
|
|
|
1215
1215
|
all_sample_results: Array<Output.AllSampleResult>;
|
|
1216
1216
|
best_sample: Output.BestSample;
|
|
1217
1217
|
archive?: Output.Archive;
|
|
1218
|
-
binding_metrics?: Output.
|
|
1218
|
+
binding_metrics?: Output.LigandProteinBindingMetrics | Output.ProteinProteinBindingMetrics;
|
|
1219
1219
|
}
|
|
1220
1220
|
namespace Output {
|
|
1221
1221
|
interface AllSampleResult {
|
|
@@ -1336,7 +1336,7 @@ export declare namespace StructureAndBindingStartResponse {
|
|
|
1336
1336
|
*/
|
|
1337
1337
|
url_expires_at: string;
|
|
1338
1338
|
}
|
|
1339
|
-
interface
|
|
1339
|
+
interface LigandProteinBindingMetrics {
|
|
1340
1340
|
/**
|
|
1341
1341
|
* Confidence that binding occurs (0-1). Primary metric for hit discovery.
|
|
1342
1342
|
*/
|
|
@@ -1346,14 +1346,14 @@ export declare namespace StructureAndBindingStartResponse {
|
|
|
1346
1346
|
* stronger predicted binding.
|
|
1347
1347
|
*/
|
|
1348
1348
|
optimization_score: number;
|
|
1349
|
-
type: '
|
|
1349
|
+
type: 'ligand_protein_binding_metrics';
|
|
1350
1350
|
}
|
|
1351
|
-
interface
|
|
1351
|
+
interface ProteinProteinBindingMetrics {
|
|
1352
1352
|
/**
|
|
1353
1353
|
* Confidence that binding occurs (0-1). Primary metric for hit discovery.
|
|
1354
1354
|
*/
|
|
1355
1355
|
binding_confidence: number;
|
|
1356
|
-
type: '
|
|
1356
|
+
type: 'protein_protein_binding_metrics';
|
|
1357
1357
|
}
|
|
1358
1358
|
}
|
|
1359
1359
|
}
|
|
@@ -1394,7 +1394,7 @@ export declare namespace StructureAndBindingEstimateCostParams {
|
|
|
1394
1394
|
* determines chain assignment.
|
|
1395
1395
|
*/
|
|
1396
1396
|
entities: Array<Input.ProteinEntity | Input.RnaEntity | Input.DnaEntity | Input.LigandCcdEntity | Input.LigandSmilesEntity>;
|
|
1397
|
-
binding?: Input.
|
|
1397
|
+
binding?: Input.LigandProteinBinding | Input.ProteinProteinBinding;
|
|
1398
1398
|
/**
|
|
1399
1399
|
* Bond constraints between atoms
|
|
1400
1400
|
*/
|
|
@@ -1564,20 +1564,20 @@ export declare namespace StructureAndBindingEstimateCostParams {
|
|
|
1564
1564
|
*/
|
|
1565
1565
|
value: string;
|
|
1566
1566
|
}
|
|
1567
|
-
interface
|
|
1567
|
+
interface LigandProteinBinding {
|
|
1568
1568
|
/**
|
|
1569
1569
|
* Chain ID of the ligand binder (must have exactly 1 copy, <50 atoms, and only
|
|
1570
1570
|
* ligands+proteins in entities)
|
|
1571
1571
|
*/
|
|
1572
1572
|
binder_chain_id: string;
|
|
1573
|
-
type: '
|
|
1573
|
+
type: 'ligand_protein_binding';
|
|
1574
1574
|
}
|
|
1575
|
-
interface
|
|
1575
|
+
interface ProteinProteinBinding {
|
|
1576
1576
|
/**
|
|
1577
1577
|
* Chain IDs of the protein binders
|
|
1578
1578
|
*/
|
|
1579
1579
|
binder_chain_ids: Array<string>;
|
|
1580
|
-
type: '
|
|
1580
|
+
type: 'protein_protein_binding';
|
|
1581
1581
|
}
|
|
1582
1582
|
interface Bond {
|
|
1583
1583
|
atom1: Bond.LigandAtom | Bond.PolymerAtom;
|
|
@@ -1762,7 +1762,7 @@ export declare namespace StructureAndBindingStartParams {
|
|
|
1762
1762
|
* determines chain assignment.
|
|
1763
1763
|
*/
|
|
1764
1764
|
entities: Array<Input.ProteinEntity | Input.RnaEntity | Input.DnaEntity | Input.LigandCcdEntity | Input.LigandSmilesEntity>;
|
|
1765
|
-
binding?: Input.
|
|
1765
|
+
binding?: Input.LigandProteinBinding | Input.ProteinProteinBinding;
|
|
1766
1766
|
/**
|
|
1767
1767
|
* Bond constraints between atoms
|
|
1768
1768
|
*/
|
|
@@ -1932,20 +1932,20 @@ export declare namespace StructureAndBindingStartParams {
|
|
|
1932
1932
|
*/
|
|
1933
1933
|
value: string;
|
|
1934
1934
|
}
|
|
1935
|
-
interface
|
|
1935
|
+
interface LigandProteinBinding {
|
|
1936
1936
|
/**
|
|
1937
1937
|
* Chain ID of the ligand binder (must have exactly 1 copy, <50 atoms, and only
|
|
1938
1938
|
* ligands+proteins in entities)
|
|
1939
1939
|
*/
|
|
1940
1940
|
binder_chain_id: string;
|
|
1941
|
-
type: '
|
|
1941
|
+
type: 'ligand_protein_binding';
|
|
1942
1942
|
}
|
|
1943
|
-
interface
|
|
1943
|
+
interface ProteinProteinBinding {
|
|
1944
1944
|
/**
|
|
1945
1945
|
* Chain IDs of the protein binders
|
|
1946
1946
|
*/
|
|
1947
1947
|
binder_chain_ids: Array<string>;
|
|
1948
|
-
type: '
|
|
1948
|
+
type: 'protein_protein_binding';
|
|
1949
1949
|
}
|
|
1950
1950
|
interface Bond {
|
|
1951
1951
|
atom1: Bond.LigandAtom | Bond.PolymerAtom;
|
|
@@ -1 +1 @@
|
|
|
1
|
-
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1
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+
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UAAiB,WAAW;gBAC1B;;mBAEG;gBACH,SAAS,EAAE,MAAM,CAAC;gBAElB;;mBAEG;gBACH,QAAQ,EAAE,MAAM,CAAC;gBAEjB;;mBAEG;gBACH,aAAa,EAAE,MAAM,CAAC;gBAEtB,IAAI,EAAE,cAAc,CAAC;aACtB;YAED,UAAiB,UAAU;gBACzB;;mBAEG;gBACH,SAAS,EAAE,MAAM,CAAC;gBAElB;;mBAEG;gBACH,QAAQ,EAAE,MAAM,CAAC;gBAEjB,IAAI,EAAE,aAAa,CAAC;aACrB;YAED,UAAiB,WAAW;gBAC1B;;mBAEG;gBACH,SAAS,EAAE,MAAM,CAAC;gBAElB;;mBAEG;gBACH,QAAQ,EAAE,MAAM,CAAC;gBAEjB;;mBAEG;gBACH,aAAa,EAAE,MAAM,CAAC;gBAEtB,IAAI,EAAE,cAAc,CAAC;aACtB;SACF;QAED;;WAEG;QACH,UAAiB,gBAAgB;YAC/B;;eAEG;YACH,eAAe,EAAE,MAAM,CAAC;YAExB;;;;eAIG;YACH,gBAAgB,EAAE;gBAAE,CAAC,GAAG,EAAE,MAAM,GAAG,KAAK,CAAC,MAAM,CAAC,CAAA;aAAE,CAAC;YAEnD;;;eAGG;YACH,qBAAqB,EAAE,MAAM,CAAC;YAE9B,IAAI,EAAE,QAAQ,CAAC;YAEf;;eAEG;YACH,KAAK,CAAC,EAAE,OAAO,CAAC;SACjB;QAED,UAAiB,iBAAiB;YAChC;;eAEG;YACH,qBAAqB,EAAE,MAAM,CAAC;YAE9B,MAAM,EAAE,iBAAiB,CAAC,mBAAmB,GAAG,iBAAiB,CAAC,kBAAkB,CAAC;YAErF,MAAM,EAAE,iBAAiB,CAAC,mBAAmB,GAAG,iBAAiB,CAAC,kBAAkB,CAAC;YAErF,IAAI,EAAE,SAAS,CAAC;YAEhB;;eAEG;YACH,KAAK,CAAC,EAAE,OAAO,CAAC;SACjB;QAED,UAAiB,iBAAiB,CAAC;YACjC,UAAiB,mBAAmB;gBAClC;;mBAEG;gBACH,QAAQ,EAAE,MAAM,CAAC;gBAEjB;;mBAEG;gBACH,aAAa,EAAE,MAAM,CAAC;gBAEtB,IAAI,EAAE,iBAAiB,CAAC;aACzB;YAED,UAAiB,kBAAkB;gBACjC;;mBAEG;gBACH,SAAS,EAAE,MAAM,CAAC;gBAElB;;mBAEG;gBACH,QAAQ,EAAE,MAAM,CAAC;gBAEjB,IAAI,EAAE,gBAAgB,CAAC;aACxB;YAED,UAAiB,mBAAmB;gBAClC;;mBAEG;gBACH,QAAQ,EAAE,MAAM,CAAC;gBAEjB;;mBAEG;gBACH,aAAa,EAAE,MAAM,CAAC;gBAEtB,IAAI,EAAE,iBAAiB,CAAC;aACzB;YAED,UAAiB,kBAAkB;gBACjC;;mBAEG;gBACH,SAAS,EAAE,MAAM,CAAC;gBAElB;;mBAEG;gBACH,QAAQ,EAAE,MAAM,CAAC;gBAEjB,IAAI,EAAE,gBAAgB,CAAC;aACxB;SACF;QAED,UAAiB,YAAY;YAC3B;;eAEG;YACH,eAAe,CAAC,EAAE,MAAM,CAAC;YAEzB;;eAEG;YACH,cAAc,CAAC,EAAE,MAAM,CAAC;YAExB;;;eAGG;YACH,UAAU,CAAC,EAAE,MAAM,CAAC;SACrB;KACF;CACF;AAED,MAAM,CAAC,OAAO,WAAW,mBAAmB,CAAC;IAC3C,OAAO,EACL,KAAK,mCAAmC,IAAI,mCAAmC,EAC/E,KAAK,+BAA+B,IAAI,+BAA+B,EACvE,KAAK,qCAAqC,IAAI,qCAAqC,EACnF,KAAK,uCAAuC,IAAI,uCAAuC,EACvF,KAAK,gCAAgC,IAAI,gCAAgC,EACzE,KAAK,0CAA0C,IAAI,0CAA0C,EAC7F,KAAK,iCAAiC,IAAI,iCAAiC,EAC3E,KAAK,6BAA6B,IAAI,6BAA6B,EACnE,KAAK,qCAAqC,IAAI,qCAAqC,EACnF,KAAK,8BAA8B,IAAI,8BAA8B,GACtE,CAAC;CACH"}
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* ```ts
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@@ -58,7 +58,7 @@ export class Design extends APIResource {
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* ```ts
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* const response =
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* await client.smallMolecule.design.estimateCost({
|
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* num_molecules: 10,
|
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* target: {
|
|
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|
* entities: [
|
|
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64
|
* {
|
|
@@ -104,7 +104,7 @@ export class Design extends APIResource {
|
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104
|
* @example
|
|
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105
|
* ```ts
|
|
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106
|
* const response = await client.smallMolecule.design.start({
|
|
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|
-
* num_molecules:
|
|
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|
+
* num_molecules: 10,
|
|
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* target: {
|
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109
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* entities: [
|
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110
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* {
|
|
@@ -249,7 +249,7 @@ export namespace StructureAndBindingRetrieveResponse {
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249
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| Input.LigandSmilesEntityResponse
|
|
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|
>;
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|
-
binding?: Input.
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+
binding?: Input.LigandProteinBindingResponse | Input.ProteinProteinBindingResponse;
|
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253
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254
|
/**
|
|
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255
|
* Bond constraints between atoms
|
|
@@ -469,23 +469,23 @@ export namespace StructureAndBindingRetrieveResponse {
|
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469
|
value: string;
|
|
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470
|
}
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471
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|
|
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|
-
export interface
|
|
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|
+
export interface LigandProteinBindingResponse {
|
|
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473
|
/**
|
|
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474
|
* Chain ID of the ligand binder (must have exactly 1 copy, <50 atoms, and only
|
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475
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* ligands+proteins in entities)
|
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*/
|
|
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|
binder_chain_id: string;
|
|
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478
|
|
|
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|
-
type: '
|
|
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|
+
type: 'ligand_protein_binding';
|
|
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480
|
}
|
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481
|
|
|
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|
-
export interface
|
|
482
|
+
export interface ProteinProteinBindingResponse {
|
|
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483
|
/**
|
|
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484
|
* Chain IDs of the protein binders
|
|
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485
|
*/
|
|
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486
|
binder_chain_ids: Array<string>;
|
|
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487
|
|
|
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|
-
type: '
|
|
488
|
+
type: 'protein_protein_binding';
|
|
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489
|
}
|
|
490
490
|
|
|
491
491
|
export interface Bond {
|
|
@@ -704,7 +704,7 @@ export namespace StructureAndBindingRetrieveResponse {
|
|
|
704
704
|
|
|
705
705
|
archive?: Output.Archive;
|
|
706
706
|
|
|
707
|
-
binding_metrics?: Output.
|
|
707
|
+
binding_metrics?: Output.LigandProteinBindingMetrics | Output.ProteinProteinBindingMetrics;
|
|
708
708
|
}
|
|
709
709
|
|
|
710
710
|
export namespace Output {
|
|
@@ -854,7 +854,7 @@ export namespace StructureAndBindingRetrieveResponse {
|
|
|
854
854
|
url_expires_at: string;
|
|
855
855
|
}
|
|
856
856
|
|
|
857
|
-
export interface
|
|
857
|
+
export interface LigandProteinBindingMetrics {
|
|
858
858
|
/**
|
|
859
859
|
* Confidence that binding occurs (0-1). Primary metric for hit discovery.
|
|
860
860
|
*/
|
|
@@ -866,16 +866,16 @@ export namespace StructureAndBindingRetrieveResponse {
|
|
|
866
866
|
*/
|
|
867
867
|
optimization_score: number;
|
|
868
868
|
|
|
869
|
-
type: '
|
|
869
|
+
type: 'ligand_protein_binding_metrics';
|
|
870
870
|
}
|
|
871
871
|
|
|
872
|
-
export interface
|
|
872
|
+
export interface ProteinProteinBindingMetrics {
|
|
873
873
|
/**
|
|
874
874
|
* Confidence that binding occurs (0-1). Primary metric for hit discovery.
|
|
875
875
|
*/
|
|
876
876
|
binding_confidence: number;
|
|
877
877
|
|
|
878
|
-
type: '
|
|
878
|
+
type: 'protein_protein_binding_metrics';
|
|
879
879
|
}
|
|
880
880
|
}
|
|
881
881
|
}
|
|
@@ -1114,7 +1114,7 @@ export namespace StructureAndBindingStartResponse {
|
|
|
1114
1114
|
| Input.LigandSmilesEntityResponse
|
|
1115
1115
|
>;
|
|
1116
1116
|
|
|
1117
|
-
binding?: Input.
|
|
1117
|
+
binding?: Input.LigandProteinBindingResponse | Input.ProteinProteinBindingResponse;
|
|
1118
1118
|
|
|
1119
1119
|
/**
|
|
1120
1120
|
* Bond constraints between atoms
|
|
@@ -1334,23 +1334,23 @@ export namespace StructureAndBindingStartResponse {
|
|
|
1334
1334
|
value: string;
|
|
1335
1335
|
}
|
|
1336
1336
|
|
|
1337
|
-
export interface
|
|
1337
|
+
export interface LigandProteinBindingResponse {
|
|
1338
1338
|
/**
|
|
1339
1339
|
* Chain ID of the ligand binder (must have exactly 1 copy, <50 atoms, and only
|
|
1340
1340
|
* ligands+proteins in entities)
|
|
1341
1341
|
*/
|
|
1342
1342
|
binder_chain_id: string;
|
|
1343
1343
|
|
|
1344
|
-
type: '
|
|
1344
|
+
type: 'ligand_protein_binding';
|
|
1345
1345
|
}
|
|
1346
1346
|
|
|
1347
|
-
export interface
|
|
1347
|
+
export interface ProteinProteinBindingResponse {
|
|
1348
1348
|
/**
|
|
1349
1349
|
* Chain IDs of the protein binders
|
|
1350
1350
|
*/
|
|
1351
1351
|
binder_chain_ids: Array<string>;
|
|
1352
1352
|
|
|
1353
|
-
type: '
|
|
1353
|
+
type: 'protein_protein_binding';
|
|
1354
1354
|
}
|
|
1355
1355
|
|
|
1356
1356
|
export interface Bond {
|
|
@@ -1569,7 +1569,7 @@ export namespace StructureAndBindingStartResponse {
|
|
|
1569
1569
|
|
|
1570
1570
|
archive?: Output.Archive;
|
|
1571
1571
|
|
|
1572
|
-
binding_metrics?: Output.
|
|
1572
|
+
binding_metrics?: Output.LigandProteinBindingMetrics | Output.ProteinProteinBindingMetrics;
|
|
1573
1573
|
}
|
|
1574
1574
|
|
|
1575
1575
|
export namespace Output {
|
|
@@ -1719,7 +1719,7 @@ export namespace StructureAndBindingStartResponse {
|
|
|
1719
1719
|
url_expires_at: string;
|
|
1720
1720
|
}
|
|
1721
1721
|
|
|
1722
|
-
export interface
|
|
1722
|
+
export interface LigandProteinBindingMetrics {
|
|
1723
1723
|
/**
|
|
1724
1724
|
* Confidence that binding occurs (0-1). Primary metric for hit discovery.
|
|
1725
1725
|
*/
|
|
@@ -1731,16 +1731,16 @@ export namespace StructureAndBindingStartResponse {
|
|
|
1731
1731
|
*/
|
|
1732
1732
|
optimization_score: number;
|
|
1733
1733
|
|
|
1734
|
-
type: '
|
|
1734
|
+
type: 'ligand_protein_binding_metrics';
|
|
1735
1735
|
}
|
|
1736
1736
|
|
|
1737
|
-
export interface
|
|
1737
|
+
export interface ProteinProteinBindingMetrics {
|
|
1738
1738
|
/**
|
|
1739
1739
|
* Confidence that binding occurs (0-1). Primary metric for hit discovery.
|
|
1740
1740
|
*/
|
|
1741
1741
|
binding_confidence: number;
|
|
1742
1742
|
|
|
1743
|
-
type: '
|
|
1743
|
+
type: 'protein_protein_binding_metrics';
|
|
1744
1744
|
}
|
|
1745
1745
|
}
|
|
1746
1746
|
}
|
|
@@ -1795,7 +1795,7 @@ export namespace StructureAndBindingEstimateCostParams {
|
|
|
1795
1795
|
| Input.LigandSmilesEntity
|
|
1796
1796
|
>;
|
|
1797
1797
|
|
|
1798
|
-
binding?: Input.
|
|
1798
|
+
binding?: Input.LigandProteinBinding | Input.ProteinProteinBinding;
|
|
1799
1799
|
|
|
1800
1800
|
/**
|
|
1801
1801
|
* Bond constraints between atoms
|
|
@@ -2009,23 +2009,23 @@ export namespace StructureAndBindingEstimateCostParams {
|
|
|
2009
2009
|
value: string;
|
|
2010
2010
|
}
|
|
2011
2011
|
|
|
2012
|
-
export interface
|
|
2012
|
+
export interface LigandProteinBinding {
|
|
2013
2013
|
/**
|
|
2014
2014
|
* Chain ID of the ligand binder (must have exactly 1 copy, <50 atoms, and only
|
|
2015
2015
|
* ligands+proteins in entities)
|
|
2016
2016
|
*/
|
|
2017
2017
|
binder_chain_id: string;
|
|
2018
2018
|
|
|
2019
|
-
type: '
|
|
2019
|
+
type: 'ligand_protein_binding';
|
|
2020
2020
|
}
|
|
2021
2021
|
|
|
2022
|
-
export interface
|
|
2022
|
+
export interface ProteinProteinBinding {
|
|
2023
2023
|
/**
|
|
2024
2024
|
* Chain IDs of the protein binders
|
|
2025
2025
|
*/
|
|
2026
2026
|
binder_chain_ids: Array<string>;
|
|
2027
2027
|
|
|
2028
|
-
type: '
|
|
2028
|
+
type: 'protein_protein_binding';
|
|
2029
2029
|
}
|
|
2030
2030
|
|
|
2031
2031
|
export interface Bond {
|
|
@@ -2261,7 +2261,7 @@ export namespace StructureAndBindingStartParams {
|
|
|
2261
2261
|
| Input.LigandSmilesEntity
|
|
2262
2262
|
>;
|
|
2263
2263
|
|
|
2264
|
-
binding?: Input.
|
|
2264
|
+
binding?: Input.LigandProteinBinding | Input.ProteinProteinBinding;
|
|
2265
2265
|
|
|
2266
2266
|
/**
|
|
2267
2267
|
* Bond constraints between atoms
|
|
@@ -2475,23 +2475,23 @@ export namespace StructureAndBindingStartParams {
|
|
|
2475
2475
|
value: string;
|
|
2476
2476
|
}
|
|
2477
2477
|
|
|
2478
|
-
export interface
|
|
2478
|
+
export interface LigandProteinBinding {
|
|
2479
2479
|
/**
|
|
2480
2480
|
* Chain ID of the ligand binder (must have exactly 1 copy, <50 atoms, and only
|
|
2481
2481
|
* ligands+proteins in entities)
|
|
2482
2482
|
*/
|
|
2483
2483
|
binder_chain_id: string;
|
|
2484
2484
|
|
|
2485
|
-
type: '
|
|
2485
|
+
type: 'ligand_protein_binding';
|
|
2486
2486
|
}
|
|
2487
2487
|
|
|
2488
|
-
export interface
|
|
2488
|
+
export interface ProteinProteinBinding {
|
|
2489
2489
|
/**
|
|
2490
2490
|
* Chain IDs of the protein binders
|
|
2491
2491
|
*/
|
|
2492
2492
|
binder_chain_ids: Array<string>;
|
|
2493
2493
|
|
|
2494
|
-
type: '
|
|
2494
|
+
type: 'protein_protein_binding';
|
|
2495
2495
|
}
|
|
2496
2496
|
|
|
2497
2497
|
export interface Bond {
|
|
@@ -78,7 +78,7 @@ export class Design extends APIResource {
|
|
|
78
78
|
* structure: { ... },
|
|
79
79
|
* type: 'structure_template',
|
|
80
80
|
* },
|
|
81
|
-
* num_proteins:
|
|
81
|
+
* num_proteins: 10,
|
|
82
82
|
* target: {
|
|
83
83
|
* chain_selection: { ... },
|
|
84
84
|
* structure: { ... },
|
|
@@ -131,7 +131,7 @@ export class Design extends APIResource {
|
|
|
131
131
|
* structure: { ... },
|
|
132
132
|
* type: 'structure_template',
|
|
133
133
|
* },
|
|
134
|
-
* num_proteins:
|
|
134
|
+
* num_proteins: 10,
|
|
135
135
|
* target: {
|
|
136
136
|
* chain_selection: { ... },
|
|
137
137
|
* structure: { ... },
|
|
@@ -72,7 +72,7 @@ export class Design extends APIResource {
|
|
|
72
72
|
* ```ts
|
|
73
73
|
* const response =
|
|
74
74
|
* await client.smallMolecule.design.estimateCost({
|
|
75
|
-
* num_molecules:
|
|
75
|
+
* num_molecules: 10,
|
|
76
76
|
* target: {
|
|
77
77
|
* entities: [
|
|
78
78
|
* {
|
|
@@ -131,7 +131,7 @@ export class Design extends APIResource {
|
|
|
131
131
|
* @example
|
|
132
132
|
* ```ts
|
|
133
133
|
* const response = await client.smallMolecule.design.start({
|
|
134
|
-
* num_molecules:
|
|
134
|
+
* num_molecules: 10,
|
|
135
135
|
* target: {
|
|
136
136
|
* entities: [
|
|
137
137
|
* {
|
package/src/version.ts
CHANGED
|
@@ -1 +1 @@
|
|
|
1
|
-
export const VERSION = '0.21.
|
|
1
|
+
export const VERSION = '0.21.2'; // x-release-please-version
|
package/version.d.mts
CHANGED
|
@@ -1,2 +1,2 @@
|
|
|
1
|
-
export declare const VERSION = "0.21.
|
|
1
|
+
export declare const VERSION = "0.21.2";
|
|
2
2
|
//# sourceMappingURL=version.d.mts.map
|
package/version.d.ts
CHANGED
|
@@ -1,2 +1,2 @@
|
|
|
1
|
-
export declare const VERSION = "0.21.
|
|
1
|
+
export declare const VERSION = "0.21.2";
|
|
2
2
|
//# sourceMappingURL=version.d.ts.map
|
package/version.js
CHANGED
package/version.mjs
CHANGED
|
@@ -1,2 +1,2 @@
|
|
|
1
|
-
export const VERSION = '0.21.
|
|
1
|
+
export const VERSION = '0.21.2'; // x-release-please-version
|
|
2
2
|
//# sourceMappingURL=version.mjs.map
|