The Biochemical Library (BCL) integrates traditional small molecule cheminformatics tools with machine learning-based quantitative structure-activity/property relationship (QSAR/QSPR) modeling. The cheminformatics toolkit contains customizable tools for the design, processing, and analysis of small molecules for computer-aided drug discovery.
Minor PR:
The goal of this branch was to modify the AddMedChem mutate in the following ways:
(1) To allow users to specify element types for pseudo-reaction linking. Previously only unknown element types (X) were allowed. This created problems in the BCL-Rosetta integration. This is the easiest way to resolve, plus it adds a layer of convenience.
(2) Added some usage info in the help options.
Minor PR: The goal of this branch was to modify the AddMedChem mutate in the following ways: (1) To allow users to specify element types for pseudo-reaction linking. Previously only unknown element types (X) were allowed. This created problems in the BCL-Rosetta integration. This is the easiest way to resolve, plus it adds a layer of convenience. (2) Added some usage info in the help options.