Efgs

Latest version: v0.8.4

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0.8.0

1. Support three way to treat Hs:
TreatHs: The way to treat Hs. Default: 'ignore' (Other options: 'separate': treat Hs separately (H010); 'include': merged to neighboring EFGs)
Here 'ignore' means implicit Hs (default by rdkit)

TODO: improve efficiency

0.7.0

1. mol2frag: fix explicit Hs problems in some molecules with H unremovable

0.6.0

1. sandize: fix possible AssertionError
e.g.:
Nc1cc2c3ccc(n1)c2c3

0.5.0

1. sandize: Dectect problematic molecules and raise AssertionError if it cannot parsed by GetSubstructMatches()
e.g.:
Nc1cc2c3ccc(n1)c2c3

0.4.0

1. extractAromatic: Improved with merge algotirhm. Fix bugs when dealing with some molecules.
e.g.:
NCc1ccc2c(c1)NC(Cl)=c1c(Cl)ccnc1=N2

0.3.4

1. standize: accept mol as inputs. Be able to return order if Order=True
2. Fix bugs when dealing with some molecules.
e.g.:
NCc1cccc2[nH][nH]c3nc(c1)-c23
O=C=c1cc2ccc3c(c2[nH]1)C=CN=3

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