stjames 0.0.119__py3-none-any.whl → 0.0.120__py3-none-any.whl

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.

Potentially problematic release.

This version of stjames might be problematic. Click here for more details.

Files changed (6) hide show
  1. stjames/workflows/__init__.py +3 -0
  2. {stjames-0.0.119.dist-info → stjames-0.0.120.dist-info}/METADATA +1 -1
  3. {stjames-0.0.119.dist-info → stjames-0.0.120.dist-info}/RECORD +6 -6
  4. {stjames-0.0.119.dist-info → stjames-0.0.120.dist-info}/WHEEL +0 -0
  5. {stjames-0.0.119.dist-info → stjames-0.0.120.dist-info}/licenses/LICENSE +0 -0
  6. {stjames-0.0.119.dist-info → stjames-0.0.120.dist-info}/top_level.txt +0 -0
stjames/workflows/__init__.py CHANGED
@@ -4,6 +4,7 @@ from typing import Literal
4
4
 
5
5
  from .admet import *
6
6
  from .basic_calculation import *
7
+ from .batch_docking import *
7
8
  from .bde import *
8
9
  from .conformer import *
9
10
  from .conformer_search import *
@@ -34,6 +35,7 @@ from .workflow import *
34
35
  WORKFLOW_NAME = Literal[
35
36
  "admet",
36
37
  "basic_calculation",
38
+ "batch_docking",
37
39
  "bde",
38
40
  "conformers",
39
41
  "conformer_search",
@@ -64,6 +66,7 @@ WORKFLOW_NAME = Literal[
64
66
  WORKFLOW_MAPPING: dict[WORKFLOW_NAME, Workflow] = {
65
67
  "admet": ADMETWorkflow, # type: ignore [dict-item]
66
68
  "basic_calculation": BasicCalculationWorkflow, # type: ignore [dict-item]
69
+ "batch_docking": BatchDockingWorkflow, # type: ignore [dict-item]
67
70
  "bde": BDEWorkflow, # type: ignore [dict-item]
68
71
  "conformers": ConformerWorkflow, # type: ignore [dict-item]
69
72
  "conformer_search": ConformerSearchWorkflow, # type: ignore [dict-item]
{stjames-0.0.119.dist-info → stjames-0.0.120.dist-info}/METADATA RENAMED
@@ -1,6 +1,6 @@
1
1
  Metadata-Version: 2.4
2
2
  Name: stjames
3
- Version: 0.0.119
3
+ Version: 0.0.120
4
4
  Summary: standardized JSON atom/molecule encoding scheme
5
5
  Author-email: Corin Wagen <corin@rowansci.com>
6
6
  Project-URL: Homepage, https://github.com/rowansci/stjames
{stjames-0.0.119.dist-info → stjames-0.0.120.dist-info}/RECORD RENAMED
@@ -37,7 +37,7 @@ stjames/data/read_nist_isotopes.py,sha256=y10FNjW43QpC45qib7VHsIghEwT7GG5rsNwHdc
37
37
  stjames/data/symbol_element.json,sha256=vl_buFusTqBd-muYQtMLtTDLy2OtBI6KkBeqkaWRQrg,1186
38
38
  stjames/optimization/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
39
39
  stjames/optimization/freezing_string_method.py,sha256=eEQBqbYHgJH9gVRLDIFtGuPcsHHMLAAt1hF3jtq70lo,2285
40
- stjames/workflows/__init__.py,sha256=RoqcRk27PTu9UfHFQQtu5quiBipsx4NGvDPst5S1EOc,3317
40
+ stjames/workflows/__init__.py,sha256=GiSXuBCA2tE5eXHnVYJvjtoqX_zvCn8t0wpkvK1HEls,3438
41
41
  stjames/workflows/admet.py,sha256=qFUpCFiLW-3gzuEjCMNBJ6DEG_vquJcPAsN4SVZRfdE,1289
42
42
  stjames/workflows/basic_calculation.py,sha256=sAgHBcNHE72ZbZPB9vyZShALRC4zOVw6It6cpJlbX2A,911
43
43
  stjames/workflows/batch_docking.py,sha256=o-t5FkfLlbe60jX1_ZeqWSJJ5vsjEIbTa5GLN3ny_tk,1590
@@ -67,8 +67,8 @@ stjames/workflows/spin_states.py,sha256=0degmE-frovgoXweshZyjfjqL7nkbaFoO9YoJhvQ
67
67
  stjames/workflows/strain.py,sha256=paYxDDQTB1eYP_c2kLVz1-QX7Vpw0LLb3ujnFin_SOM,1834
68
68
  stjames/workflows/tautomer.py,sha256=7eYKziGPg8Km6lfowTzSkgJfJ4SHUPrAmnTf8Bi-SB0,1164
69
69
  stjames/workflows/workflow.py,sha256=cYNP_tK1afJTscXJzYv5VGe8n2Est6PpthS268oRi1U,2494
70
- stjames-0.0.119.dist-info/licenses/LICENSE,sha256=i05z7xEhyrg6f8j0lR3XYjShnF-MJGFQ-DnpsZ8yiVI,1084
71
- stjames-0.0.119.dist-info/METADATA,sha256=zSXQ6WwjJ7Fv7dQ1y_4Nx5Glq6zYzXkq94uKLLDEAbg,1725
72
- stjames-0.0.119.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
73
- stjames-0.0.119.dist-info/top_level.txt,sha256=FYCwxl6quhYOAgG-mnPQcCK8vsVM7B8rIUrO-WrQ_PI,8
74
- stjames-0.0.119.dist-info/RECORD,,
70
+ stjames-0.0.120.dist-info/licenses/LICENSE,sha256=i05z7xEhyrg6f8j0lR3XYjShnF-MJGFQ-DnpsZ8yiVI,1084
71
+ stjames-0.0.120.dist-info/METADATA,sha256=G8ujY0SFUr28ySoupBKoRViks6v84Q5bepOSRES9EMc,1725
72
+ stjames-0.0.120.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
73
+ stjames-0.0.120.dist-info/top_level.txt,sha256=FYCwxl6quhYOAgG-mnPQcCK8vsVM7B8rIUrO-WrQ_PI,8
74
+ stjames-0.0.120.dist-info/RECORD,,