MolSSI / QCEngine

Quantum chemistry program executor and IO standardizer (QCSchema).

https://molssi.github.io/QCEngine/

BSD 3-Clause "New" or "Revised" License

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Open dr-marsmm opened 1 year ago

dr-marsmm commented 1 year ago

Description

generate cheminformatics descriptors with properties driver in RDKit

Added DescriptorConstructor class that returns a dictionary of molecular descriptors

codecov[bot] commented 1 year ago

Merging #398 (a340728) into master (1887e71) will decrease coverage by 26.36%. The diff coverage is 12.72%.

Additional details and impacted files