Standardization workflow for QSAR-ready chemical structures pretreatment.

Starts from structures in SDF or SMILES format and produces standardized structures in different formats based on the selected parameters: - Dimensions: 2D/3D - Rings: Kekule or aromatic - Format: SDF/SMILES It also provides the list of failed structures and a summary file with initial and QSAR-ready smiles as well as InChI and InChIKeys. The parameters selected by default are suggested for use in OPERA.


This is a companion discussion topic for the original entry at https://kni.me/w/6n3rxs3C1pNc4R-6