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Update to latest XChem/fragalysis#1
Merged
alanbchristie merged 32 commits intoInformaticsMatters:masterfrom Oct 29, 2018
Merged
Update to latest XChem/fragalysis#1alanbchristie merged 32 commits intoInformaticsMatters:masterfrom
alanbchristie merged 32 commits intoInformaticsMatters:masterfrom
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- Add prototype functions to do fragment merging / growing - Generate atom group clusters as part of loader
Fix rdkit get atoms error:
- Added untested isotope flag for building database with nonisomeric smiles - Update function for viewing bonds between atoms - Added specific tests for the isomeric flag
- v0.0.34 release
- Update to 0.0.38 release
fix typo
fix isolabels option on get_3d_vects_for_mol
make sure iso_labels passed to correct variable
version for pip
version for pip
alanbchristie
changed the title
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