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datamol-org/datamol: 0.7.11

Authors: Hadrien Mary; Emmanuel Noutahi; DomInvivo; Michel Moreau; Julien Horwood; Ishan Kumar; Therence; +4 Authors

datamol-org/datamol: 0.7.11

Abstract

Added: Add configurations for dev containers based on the micromamba Docker image. More informations about dev container at https://docs.github.com/en/codespaces/setting-up-your-project-for-codespaces/introduction-to-dev-containers. support for two additional forcefields: MMFF94s with and without electrostatic component energies output along with delta-energy to lowest energy conformer Changed: API of dm.conformers.generate() to support choice of forcefield. In addition ewindow and eratio flags added to reject high energy conformers, either on absoute scale, or as ratio to rotatable bonds Revamped all the datamol tutorials and add new tutorials. Huge thanks to @Valence-jonnyhsu for leading the refactoring of the datamol tutorials. Improve documentation for dm.standardize_mol() Multiple various docstring and typing improvments. Embed the cdk2.sdf and solubility_*.sdf files within the datamol package to prevent issue with the RDKit config dir. Enable strict mode on the documentation to prevent any issues and inconsistency with the types and docstrings of datamol. Refactor micromamba CI to use latest and simplify it. Removed: Remove unused and unmaintained dm.actions and dm.reactions module. Remove copy args from add_hs and remove_hs (RDKit already returns copies). Fixed: Errors in ECFP fingerprints that computes FCFP instead of ECFP. Authors: Emmanuel Noutahi Hadrien Mary Matt

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
1
Average
Average
Average