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Commits on Sep 3, 2024

• Bump actions/download-artifact from 3 to 4.1.7 in /.github/workflows (#55)

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  dependabot[bot]

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Commits on Oct 25, 2023

• change version number

  eloyfelix

  committed
  9e962fa

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• test with new rdkit

  eloyfelix

  committed
  cbb812c

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• test python 3.12

  eloyfelix

  committed
  f536bbc

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Commits on Oct 3, 2023

• wheels (#47)

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  eloyfelix

  authored
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Commits on Nov 25, 2022

• update version

  eloyfelix

  committed
  02fae41

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• update version

  eloyfelix

  committed
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Commits on Nov 15, 2022

• fix azide rule

  eloyfelix

  committed
  5f258f1

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• add sanitize param to standardizer.standardize_mol (#45)

  eloyfelix

  authored
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Commits on Nov 10, 2022

• add azide rule for odd azides like CHEMBL1652082 (#46)

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  eloyfelix

  authored
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Commits on Nov 5, 2022

• format with black (#44)

  eloyfelix

  authored
  293e60e

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• remove unused imports (#43)

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  eloyfelix

  authored
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Commits on Nov 4, 2022

• install with pip, README

  eloyfelix

  committed
  d6420f5

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• add long_description

  eloyfelix

  committed
  b72b708

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• use RDKit 2022.09.01 (#42)

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  eloyfelix

  authored
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Commits on Oct 10, 2022

• metals list as a set

  eloyfelix

  committed
  c39e2c6

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Commits on Sep 6, 2022

• add Dimepranol to salts list - needed to get correct Parent (getParent) for Inosine Pranobex

  FionaEBI

  committed
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Commits on Jul 8, 2021

• Fixes #24

  

  greglandrum

  authored and

  eloyfelix

  committed
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• github actions main->master

  eloyfelix

  committed
  7acbcc4

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• add github actions (#27)

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  eloyfelix

  authored
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Commits on Feb 10, 2021

• suggest installation from conda-forge

  

  greglandrum

  authored and

  eloyfelix

  committed
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Commits on Dec 1, 2020

• update travis broken conda version (#20)

  eloyfelix

  authored
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• add references

  eloyfelix

  authored
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Commits on Feb 11, 2020

• version bump

  eloyfelix

  committed
  ba3cd2c

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• parse_molblock helper function added

  eloyfelix

  authored
  9d6e20c

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Commits on Feb 4, 2020

• update README

  eloyfelix

  committed
  1d914fc

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• update README

  eloyfelix

  committed
  e7b6726

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Commits on Jan 30, 2020

• fix InChI stero count for duplicate components within a molfile

  eloyfelix

  authored
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Commits on Jan 14, 2020

• add open form of glucuronate to salts list

  

  apbento

  authored and

  eloyfelix

  committed
  04b2134

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• Fixes/checker (#10)

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  apbento

  authored and

  eloyfelix

  committed
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Commits on Dec 12, 2019

• add checker example to README, single version source

  eloyfelix

  committed
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Commits on Dec 11, 2019

• add travis integration, change package name

  eloyfelix

  committed
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Commits on Dec 9, 2019

• add new salts to salts file and delete unused sdf files (#9)

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  eloyfelix

  authored
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Commits on Nov 28, 2019

• ensure that the salt stripper does not rewedge bonds

  greglandrum

  committed
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Commits on Nov 26, 2019

• make sure to remove Hs from fragments before generating SMILES

  greglandrum

  committed
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