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Commits on Feb 12, 2023

reactor matcher optimization.
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d2b9c1f
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Isomorphism query optimization removed. Manual atom ordering is better.
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Commits on Jan 26, 2023

deprotection module extended.
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Commits on Jan 23, 2023

Refactored isomorphism code
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ababa64
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Commits on Jan 19, 2023

deprotection module refactored and extended.
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8e7b0d1
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Commits on Jan 13, 2023

* remove_hydrogen_bonds refactored to remove_coordinate_bonds
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Commits on Jan 12, 2023

* rdf read_mol and read_rxn implemented
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* implemented implicit hydrogens calculation on simple aromatic rings.
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Commits on Jan 10, 2023

fix
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501c209
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Parsers refactored.
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79143ab
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Commits on Jan 5, 2023

MDL writer refactored.
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68c9308
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Commits on Jan 3, 2023

new complexes standardization rules added.
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82dc6a9
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Commits on Dec 15, 2022

SDF metadata escape keys symbols added.
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17fc9b3
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Commits on Dec 14, 2022

fixup
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38d76b0
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auto clean2d for depiction added.
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29972b2
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Commits on Nov 16, 2022

svg depiction width/height setup options.
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edabc0e
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Commits on Nov 9, 2022

kekule fixed for Metal-pyridine complexes.
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Commits on Oct 24, 2022

now reactor output atomlist order dependent.
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ebe6f5f
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Commits on Oct 21, 2022

add hook python-package.yml
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Commits on Oct 13, 2022

* thiele fixed for P
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Commits on Oct 12, 2022

* torch amp fixed.
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b53588a
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* torch amp added.
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3efc973
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* thiele rare mismatch fixed.
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Commits on Oct 11, 2022

fixed environment method
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c8a3f4f
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mapper ad-hoc'ed.
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cb0b3e6
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metathesis remapper fixed.
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9a53fc8
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pack lazy import added.
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pack V2 (#30)
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4d677d2
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Commits on Oct 7, 2022

fixed duplicates filtering in reactor.
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f02085b
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mrv write now supports mapping skip.
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8bb528a
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Commits on Oct 5, 2022

hot-fixed
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c3e7489
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smarts masked atoms parsing improved.
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Commits on Oct 3, 2022

contract ions crushing bug fixed.
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5c7e373
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rule added.
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3961f0f
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Commits on Sep 29, 2022

biradicals group rules removed.
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