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.
Created an application an ancillary code that allows a conformer of molecule A to be generated based on an existing conformer of molecule B. The general idea is that you calculate substructure similarity and if it is within user-specified limits, then you map the coordinates of the common subgraph of A to the coordinates of those atoms in B. Then you set as mobile the complement atoms in A and run the conformer generator on the mobile atoms/rotamers. There are a variety of geometry-correcting features involved.
Created an application an ancillary code that allows a conformer of molecule A to be generated based on an existing conformer of molecule B. The general idea is that you calculate substructure similarity and if it is within user-specified limits, then you map the coordinates of the common subgraph of A to the coordinates of those atoms in B. Then you set as mobile the complement atoms in A and run the conformer generator on the mobile atoms/rotamers. There are a variety of geometry-correcting features involved.