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Commits

History for

Commits on Nov 9, 2022

kekule fixed for Metal-pyridine complexes.
stsouko
committed
2e5e4b4

Commits on Oct 24, 2022

now reactor output atomlist order dependent.
stsouko
committed
ebe6f5f

Commits on Oct 21, 2022

add hook python-package.yml
stsouko
committed
60f494b

Commits on Oct 13, 2022

* thiele fixed for P
stsouko
committed
bf17aa7

Commits on Oct 12, 2022

* torch amp fixed.
stsouko
committed
b53588a
* torch amp added.
stsouko
committed
3efc973
* thiele rare mismatch fixed.
stsouko
committed
bb49585

Commits on Oct 11, 2022

fixed environment method
stsouko
committed
c8a3f4f
mapper ad-hoc'ed.
stsouko
committed
cb0b3e6
metathesis remapper fixed.
stsouko
committed
9a53fc8
pack lazy import added.
stsouko
committed
0baead5
pack V2 (#30)
stsouko
authored
4d677d2

Commits on Oct 7, 2022

fixed duplicates filtering in reactor.
stsouko
committed
f02085b
mrv write now supports mapping skip.
stsouko
committed
8bb528a

Commits on Oct 5, 2022

hot-fixed
stsouko
committed
c3e7489
smarts masked atoms parsing improved.
stsouko
committed
63dbaca

Commits on Oct 3, 2022

contract ions crushing bug fixed.
stsouko
committed
5c7e373
rule added.
stsouko
committed
3961f0f

Commits on Sep 29, 2022

biradicals group rules removed.
stsouko
committed
ce1829a
fixed smiles parser
stsouko
committed
58bda8f

Commits on Sep 28, 2022

new feature in reactors: reactants excess.
stsouko
committed
36a40b5

Commits on Sep 20, 2022

fixed mol weight calculation.
stsouko
committed
c6fc91c

Commits on Sep 9, 2022

reactor improved.
stsouko
committed
a764522

Commits on Aug 29, 2022

wedge parsing fix.
stsouko
committed
b34b905

Commits on Aug 25, 2022

wedge map refactored.
stsouko
committed
11981c8

Commits on Aug 24, 2022

pack atoms count methods added.
stsouko
committed
f184f0d

Commits on Aug 22, 2022

new standardization rule.
stsouko
committed
13e6dcd
wedge bond mapping refactored.
stsouko
committed
e9fabe5
thiele fixed.
stsouko
committed
f75ea2f

Commits on Aug 19, 2022

fixed
stsouko
committed
81ec7be
fixed locks in tautomers generation.
stsouko
committed
46a0ca4
better parser logging (part 3)
stsouko
committed
839501f
better parser logging
stsouko
committed
db39031

Commits on Aug 18, 2022

fixed thiele
stsouko
committed
8da3027
RDF parser now produce more accurate errors.
stsouko
committed
ee8d3fa