Fixed plapt_cli.py to apply score_candidates and predict_affinity#15
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csecker wants to merge 1 commit intoBindwell:mainfrom
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Fixed plapt_cli.py to apply score_candidates and predict_affinity#15csecker wants to merge 1 commit intoBindwell:mainfrom
csecker wants to merge 1 commit intoBindwell:mainfrom
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Previously,
plapt_cli.pyonly called thepredict_affinityfunction, which seems to be for scoring protein-ligand pairs only (according toREADME.md). It was also passing the first target sequence only (args.target[0]) inpredict_affinity, which raises aValueErrorwhen the function checks for the length of the input targets and input molecules.plapt_cli.pynow usespredict_affinityfor scoring protein-ligand pairs, if there are the same number of targets and molecules. If there are more or less molecules than targets,score_candidatesis used (scoring all molecules on the first target provided).