Compute2DCoords ( template ) 0 > ms = > for m in ms. MolFromSmiles ( 'c1nccc2n1ccc2' ) > AllChem.
The majority of the basic molecular functionality is found in module rdkit.Chem: Reading, Drawing, and Writing Molecules ¶ Reading single molecules ¶ Contributing to the documentation is a great serviceīoth to the RDKit community and to your future self. In particular, if you find yourself spending time working out how toĭo something that doesn’t appear to be documented please contribute by writing
Send them to the mailing list: rdkit-devel. If you find mistakes, or have suggestions for improvements, pleaseĮither fix them yourselves in the source document (the.
This document is intended to provide an overview of how one can use If you need to continue using Python 2, please stick with a release from the 2018.09 Getting Started with the RDKit in Python ¶ Important note ¶īeginning with the 2019.03 release, the RDKit is no longer supporting Python 2.