@datagrok/bio 2.4.15 → 2.4.16

package/src/utils/multiple-sequence-alignment-ui.ts

@@ -14,14 +14,19 @@ export class MsaWarning extends Error {
     super(message, options);
   }
 }
+type multipleSequenceAlginmentUIOptions = {col?: DG.Column<string> | null, clustersCol?: DG.Column | null,
+  pepsea?: {method?: typeof pepseaMethods[number], gapOpen?: number, gapExtend?: number}};
 
-export async function multipleSequenceAlignmentUI(
-  col: DG.Column<string> | null = null,
-  pepseaMethod: typeof pepseaMethods[number] = pepseaMethods[0]
-): Promise<DG.Column> {
+export async function multipleSequenceAlignmentUI(options: multipleSequenceAlginmentUIOptions = {}): Promise<DG.Column> {
   return new Promise(async (resolve, reject) => {
-    const table = col?.dataFrame ?? grok.shell.t;
-    const seqCol = col ?? table.columns.bySemType(DG.SEMTYPE.MACROMOLECULE);
+    options.clustersCol ??= null;
+    options.pepsea ??= {};
+    options.pepsea.method ??= pepseaMethods[0];
+    options.pepsea.gapOpen ??= 1.53;
+    options.pepsea.gapExtend ??= 0;
+
+    const table = options.col?.dataFrame ?? grok.shell.t;
+    const seqCol = options.col ?? table.columns.bySemType(DG.SEMTYPE.MACROMOLECULE);
     if (seqCol == null) {
       const errMsg = `MSAError: dataset doesn't conain any Macromolecule column`;
       grok.shell.warning(errMsg);
@@ -29,11 +34,11 @@ export async function multipleSequenceAlignmentUI(
     }
 
     // UI
-    const methodInput = ui.choiceInput('Method', pepseaMethod, pepseaMethods);
+    const methodInput = ui.choiceInput('Method', options.pepsea.method, pepseaMethods);
     methodInput.setTooltip('Alignment method');
-    const gapOpenInput = ui.floatInput('Gap open', 1.53);
+    const gapOpenInput = ui.floatInput('Gap open', options.pepsea.gapOpen);
     gapOpenInput.setTooltip('Gap opening penalty at group-to-group alignment');
-    const gapExtendInput = ui.floatInput('Gap extend', 0);
+    const gapExtendInput = ui.floatInput('Gap extend', options.pepsea.gapExtend);
     gapExtendInput.setTooltip('Gap extension penalty to skip the alignment');
     const inputRootStyles = [methodInput.root.style, gapOpenInput.root.style, gapExtendInput.root.style];
     let performAlignment: (() => Promise<DG.Column<string>>) | undefined;
@@ -41,19 +46,17 @@ export async function multipleSequenceAlignmentUI(
     // TODO: allow only macromolecule colums to be chosen
     const colInput = ui.columnInput('Sequence', table, seqCol, () => {
       performAlignment = onColInputChange(
-        colInput.value, table, inputRootStyles, methodInput, clustersColInput, gapOpenInput, gapExtendInput
-      );
+        colInput.value, table, inputRootStyles, methodInput, clustersColInput, gapOpenInput, gapExtendInput);
     }
     ) as DG.InputBase<DG.Column<string>>;
     colInput.setTooltip('Sequences column to use for alignment');
-    const clustersColInput = ui.columnInput('Clusters', table, null);
+    const clustersColInput = ui.columnInput('Clusters', table, options.clustersCol);
     clustersColInput.nullable = true;
     colInput.fireChanged();
     //if column is specified (from tests), run alignment and resolve with the result
-    if (col) {
+    if (options.col) {
       performAlignment = onColInputChange(
-        col, table, inputRootStyles, methodInput, clustersColInput, gapOpenInput, gapExtendInput
-      );
+        options.col, table, inputRootStyles, methodInput, clustersColInput, gapOpenInput, gapExtendInput);
 
       await onDialogOk(colInput, table, performAlignment, resolve, reject);
       return;
@@ -64,9 +67,7 @@ export async function multipleSequenceAlignmentUI(
       .add(methodInput)
       .add(gapOpenInput)
       .add(gapExtendInput)
-      .onOK(async () => {
-        await onDialogOk(colInput, table, performAlignment, resolve, reject);
-      })
+      .onOK(async () => {await onDialogOk(colInput, table, performAlignment, resolve, reject)})
       .show();
   });
 }

package/scripts/motif_generator.py

@@ -1,119 +0,0 @@
-#!/usr/bin/env python3
-
-import random
-from math import sqrt
-import argparse
-import sys
-
-from typing import List, Tuple
-
-letter_choice_type = List[str]
-motif_template_type = List[letter_choice_type]
-
-default_alphabet = 'A,C,D,E,F,G,H,I,K,L,M,N,P,Q,R,S,T,V,W,Y'
-
-def meanrange(mean:int,disp:int) -> int:
-    return random.randint(mean - disp, mean + disp)
-
-def generate_modif_template(motif_length:int, alphabet:List[str], max_variants_cluster:int, prob_any:float=0.2) -> motif_template_type:  # Making a template to generate from it some random motifs
-    motif_template = []
-    for position in range(motif_length):
-        # Selecting letters for position i
-        if (0 < position < motif_length-1) and (random.random() <= prob_any):
-                letters = ['?'] # this stands for any symbol
-        else:
-            n_variants = random.randrange(max_variants_cluster) + 1
-            letters = [ random.choice(alphabet) for i in range(n_variants)]
-        motif_template.append(letters)
-    return motif_template
-    
-def generate_motif(template: motif_template_type, alphabet:List[str]) -> str:
-    # Sunbtituting the ? in template for any letter
-    template_with_any = [ (letters if not '?' in letters else alphabet) for letters in template ]
-    return ''.join([ random.choice(letters) for letters in template_with_any ])
-
-def motif_notation(motif_template: motif_template_type) -> str:
-    def motif_notation_code(letter_choice:letter_choice_type) -> str:
-        if len(letter_choice) == 1:
-            return(letter_choice[0])
-        else:
-            return f"[{''.join(letter_choice)}]"
-    
-    return ''.join([ motif_notation_code(letter_choice) for letter_choice in motif_template])
-
-def generate_random(n:int, alphabet:List[str]) -> str:
-    return ''.join([ random.choice(alphabet) for i in range(n) ])
-
-def make_cliff(motif_template:motif_template_type, alphabet:List[str] , motif:str) -> str:
-    # Selecting conservative letter in motif
-    pos = random.randrange(len(motif_template))
-    while '?' in motif_template[pos]:
-        pos = (pos + 1) % len(motif_template) # always will find letters since ends of motif can't be any symbol
-    outlier_letters = list(set(alphabet) - set (motif_template[pos]))
-    return motif[:pos] + random.choice(outlier_letters) + motif[pos+1:]
-    
-# ====================================================================================
-
-parser = argparse.ArgumentParser(prog='MotifSequencesGenerator',
-                    description='The program generates set of sequences containing sequence motifs for SAR fucntionality testing',
-                    epilog='Unitity support: Gennadii Zakharov ')
-
-parser.add_argument("-a", "--alphabet", type=str, default=default_alphabet, help="Alphabet to generate sequences, separated by comma",)
-parser.add_argument("-c", "--clusters", type=int, default=1, help="Number of clusters")
-parser.add_argument("-s", "--sequences", type=int, default=500, help="Number of sequences in each cluster",)
-parser.add_argument("-m,", "--motif", type=int, default=12, help="Average length of motif",)
-parser.add_argument("-r,", "--random", type=int, default=4, help="Average length of random sequence parts before and after motif",)
-parser.add_argument("-d,", "--dispersion", type=int, default=2, help="Variation of total sequence lengths",)
-
-parser.add_argument("--max-variants-position", type=int, default=3, help="maximum number of different letters in motif position",)
-parser.add_argument("--cliff-probability", type=float, default=0.01, help="Probabaility to make activity cliff of a sequence",)
-parser.add_argument("--cliff-strength", type=float, default=4.0, help="Strength of cliff",)
-
-args = parser.parse_args()
-
-alphabet:List[str] = args.alphabet.split(',')
-
-print('cluster\tsequence_id\tsequence\tactivity\tis_cliff')
-
-line_number = 0
-
-for n_cluster in range(args.clusters):
-    activity_average = random.random() * 10 
-    activity_dispersion = random.random()
-    
-    # Generatin motif template for cluster
-    motif_length = meanrange(args.motif, args.dispersion)
-    motif_template = generate_modif_template(motif_length, alphabet, args.max_variants_position)
-    sys.stderr.write(f"Cluster {n_cluster:2} motif template: {motif_notation(motif_template)}\n")
-    
-    total_length  = meanrange(args.random * 2, args.dispersion) + motif_length
-    prefix_length = meanrange(args.random, args.dispersion//2)
-    suffix_length = total_length - motif_length - prefix_length
-    
-    cliff_made = False
-    for n_seq in range(args.sequences):
-        line_number +=1
-        activity = random.gauss(activity_average, activity_dispersion)
-        
-        motif  = generate_motif(motif_template, alphabet)
-        prefix = generate_random(prefix_length, alphabet)
-        suffix = generate_random(suffix_length, alphabet)
-        seq = prefix + motif + suffix
-
-        is_cliff = random.random() <= args.cliff_probability
-        if is_cliff:
-            # Making activity cliff
-            cliff_motif = make_cliff(motif_template, alphabet, motif)
-            cliff_seq = prefix + cliff_motif + suffix
-            # Recalculating activity
-            cliff_disp = activity_dispersion * args.cliff_strength * (0.5 + random.random())
-            activity = activity_average - cliff_disp
-            cliff_activity = activity_average + cliff_disp
-            
-            sys.stderr.write(f"Cliff for sequence #{line_number:4}, cluster {n_cluster} \n")
-            sys.stderr.write(f"{activity_average}\t{motif}\t{activity}\n")
-            sys.stderr.write(f"{activity_average}\t{cliff_motif}\t{cliff_activity}\n")
-            print(f"{n_cluster}\tc{n_cluster}_seq{line_number}\t{cliff_seq}\t{cliff_activity:5.2f}\t{is_cliff}")
-            line_number +=1
-        print(f"{n_cluster}\tc{n_cluster}_seq{line_number}\t{seq}\t{activity:5.2f}\t{is_cliff}")
-