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Commits

History for

Commits on Dec 4, 2023

removed deprecated smiles validation
stsouko
committed
03abe8f

Commits on Nov 27, 2023

new neutralization template
stsouko
committed
429f04f

Commits on Nov 21, 2023

smiles generation changed. now rings closures reused to avoid invalid smiles then rings count > 99.
stsouko
committed
2d5eb7c

Commits on Nov 16, 2023

apple arm64 support for INCHI (#43)
TimurGimadiev
authored
f87b485

Commits on Nov 15, 2023

sdf metadata parsing refactored
stsouko
committed
5e8d1d3

Commits on Nov 8, 2023

reaction templates (#42)
TimurGimadiev
authored
303e108

Commits on Nov 3, 2023

deprecated distutils droppped
stsouko
committed
2ab9e66

Commits on Oct 30, 2023

reactors fixed
stsouko
committed
89d67fc

Commits on Oct 3, 2023

_skip_hydrogen_calculation param added to delete_bond and delete_atom methods.
stsouko
committed
5edc981

Commits on Sep 29, 2023

pyridin-2-one standardization fixed.
stsouko
committed
d39e778
smiles representation of morgan fp (#38)
TimurGimadiev
authored
c890a0a
bugs and typos fixed.
stsouko
committed
f2a2174

Commits on Sep 23, 2023

api for morgan hashes per atom per iteration
stsouko
committed
52854fc

Commits on Sep 22, 2023

update methods for linear (#36)
TimurGimadiev
authored
47624b1

Commits on Sep 19, 2023

counts of fragments + circus descriptors + fragments for counts of descriptors (#35)

TimurGimadiev
and
stsouko
authored
9c3c5c2

Commits on Sep 4, 2023

mol smiles logging fix
stsouko
committed
e2442cd

Commits on Aug 17, 2023

typing fixed
stsouko
committed
205c2bf

Commits on Aug 16, 2023

smiles parser default behavior for radical detection changed.
stsouko
committed
1435aeb

Commits on Aug 15, 2023

MRV parser now partially supports s-groups parsing.
stsouko
committed
9c38daf

Commits on Aug 5, 2023

fixed smiles cis-trans parser
stsouko
committed
af248cf

Commits on Aug 1, 2023

fixed tree depiction
stsouko
committed
fb057d0

Commits on Jun 24, 2023

standardization rule fixed
stsouko
committed
c686c60

Commits on May 10, 2023

aam module update
stsouko
committed
e155fc7

Commits on May 9, 2023

mrv parser fixed
stsouko
committed
94541c2
grid depict now supports auto clean2d.
stsouko
committed
787ff20

Commits on Apr 13, 2023

fixed cis-trans chirality validation
stsouko
committed
47e18ec
new pack format.
stsouko
committed
408e726

Commits on Apr 3, 2023

predefined reactors refactored.
stsouko
committed
0ba5011

Commits on Mar 30, 2023

graph traversal fixed.
stsouko
committed
2b7230f

Commits on Mar 27, 2023

fix
stsouko
committed
8f7a933

Commits on Mar 22, 2023

Valence rules fixed for Zr,Rh,Ir,Ru
stsouko
committed
87475ae

Commits on Mar 20, 2023

random smiles generator optimized.
stsouko
committed
ff1cb43

Commits on Mar 14, 2023

fixed ferrocene complexes aromatization and charge standardization
stsouko
committed
41661ed

Commits on Mar 10, 2023

canonical ferrocene charge standardization added.
stsouko
committed
e1f4bb4

Commits on Mar 9, 2023

charged heterocycles standardization templates refactored.
stsouko
committed
84259ee