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CValsecchi
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chython
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Commits on Nov 9, 2022
Bump loader-utils from 1.4.0 to 1.4.1 in /clean2d (#32)
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kekule fixed for Metal-pyridine complexes.
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Commits on Oct 25, 2022
action update.
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Commits on Oct 24, 2022
now reactor output atomlist order dependent.
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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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* torch amp added.
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* thiele rare mismatch fixed.
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Commits on Oct 11, 2022
fixed environment method
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mapper ad-hoc'ed.
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metathesis remapper fixed.
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pack lazy import added.
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pack V2 (#30)
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Commits on Oct 7, 2022
fixed duplicates filtering in reactor.
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mrv write now supports mapping skip.
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Commits on Oct 5, 2022
hot-fixed
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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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rule added.
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Commits on Sep 29, 2022
biradicals group rules removed.
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fixed smiles parser
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Commits on Sep 28, 2022
new feature in reactors: reactants excess.
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Commits on Sep 20, 2022
fixed mol weight calculation.
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Commits on Sep 9, 2022
reactor improved.
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Commits on Aug 29, 2022
wedge parsing fix.
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Commits on Aug 25, 2022
wedge map refactored.
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Commits on Aug 24, 2022
pack atoms count methods added.
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Commits on Aug 22, 2022
new standardization rule.
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wedge bond mapping refactored.
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thiele fixed.
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Commits on Aug 19, 2022
fixed
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fixed locks in tautomers generation.
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better parser logging (part 3)
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better parser logging
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