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Commits on Aug 6, 2018

• HOTFIX: Refactor the output of tasks/test_mmff94.py

  bertrand-caron

  committedAug 6, 2018
  49bfe2e

Commits on Jul 27, 2018

• Feature: Refactor SYBYL atom type to separate module

  bertrand-caron

  committedJul 27, 2018
  4939bd3

Commits on Jul 20, 2018

• Feature: Add number_hydrogens= keyword argument to capping ILP

  bertrand-caron

  committedJul 20, 2018
  d4a1869

• Feature: Also test net_charge equality in MMFF94

  bertrand-caron

  committedJul 20, 2018
  2d8e13f

Commits on Jul 19, 2018

• Feature: Use graph isomorphism for matching results; add charge constraints (default inactive)

  bertrand-caron

  committedJul 19, 2018
  f5850b8

• HOTFIX: Issue with Mol2 coordinates not casted to floats

  bertrand-caron

  committedJul 19, 2018
  4f43e8c

• Feature: Refactor the graph isomorphism matching code

  bertrand-caron

  committedJul 19, 2018
  072c209

• Feature: Update Makefile

  bertrand-caron

  committedJul 19, 2018
  4dde17b

Commits on Jul 10, 2018

• HOTFIX: Issues with generating Mol2 when no valences

  bertrand-caron

  committedJul 10, 2018
  c61117e

• Feature: Update the README

  bertrand-caron

  committedJul 10, 2018
  e8fb293

Commits on Jun 21, 2018

• Feature: Allow disabling 'ar' bonds in MOL2 format

  bertrand-caron

  committedJun 21, 2018
  33f42d3

• Feature: Add small rings and allene restrictions to electron assignment ILP

  bertrand-caron

  committedJun 21, 2018
  de96efa

Commits on May 31, 2018

• Feature: Add some more capping strategies, fix capping tests

  bertrand-caron

  committedMay 31, 2018
  de7454b

Commits on May 23, 2018

• Feature: Add violuric acid to test suite

  bertrand-caron

  committedMay 23, 2018
  82c10e1

Commits on May 18, 2018

• Feature: Add guanidinium tests

  bertrand-caron

  committedMay 18, 2018
  3c71496

Commits on May 16, 2018

• Feature: Improve peptide testing

  bertrand-caron

  committedMay 16, 2018
  937c1b9

• Feature: Improve and document aromaticity dectection (including odd-membered rings)

  bertrand-caron

  committedMay 16, 2018
  b8921c8

• Feature: Add net_charge and total_electrons to electron assignment ILP

  bertrand-caron

  committedMay 16, 2018
  a4c817d

• Feature: IMplement more peptide tests, better graph colouring, some more docstrings

  bertrand-caron

  committedMay 16, 2018
  377b332

Commits on Mar 21, 2018

• Feature: Add timeout for CBC solver

  bertrand-caron

  committedMar 21, 2018
  3df8f7c

Commits on Mar 7, 2018

• HOTFIX: Some sybyl atom types have non integer valences

  bertrand-caron

  committedMar 7, 2018
  361371c

• HOTFIX: Improve Sybyl atom types, add cyano and CO2 test

  bertrand-caron

  committedMar 7, 2018
  3667651

Commits on Mar 1, 2018

• HOTFIX: Fix many syntax errors

  bertrand-caron

  committedMar 1, 2018
  17b1186

Commits on Feb 26, 2018

• Feature: Improve the rendering of radicals

  bertrand-caron

  committedFeb 26, 2018
  c8023f0

• Feature: Dynamically determine if using valences, improve peptide capping test

  bertrand-caron

  committedFeb 26, 2018
  14393d2

• Feature: Allow net_charge args for capping ILP, add timing to peptide test

  bertrand-caron

  committedFeb 26, 2018
  39b2f13

Commits on Feb 22, 2018

• Feature: Add and test skeletal_rearrangements

  bertrand-caron

  committedFeb 22, 2018
  929873b

Commits on Feb 20, 2018

• Feature: Test lewis octet rule exceptions

  bertrand-caron

  committedFeb 20, 2018
  15f5e99

• Feature: Do not expect single-atom molecules to have bonds

  bertrand-caron

  committedFeb 20, 2018
  f7f6ef9

• Feature: Add methane and ammonium tests; improve testing; allow dynamic maximum number of hydrogens

  bertrand-caron

  committedFeb 20, 2018
  743a752

Commits on Feb 16, 2018

• Feature: Be careful with molecules with no bonds

  bertrand-caron

  committedFeb 16, 2018
  60b8570

• HOTFIX: Do not write errors to stdout

  bertrand-caron

  committedFeb 16, 2018
  224a935

• HOTFIX: Improve name of debugging file, assert octet and radical not enabled together

  bertrand-caron

  committedFeb 16, 2018
  d356eef

• HOTFIX: Resetting attributes when removing atoms

  bertrand-caron

  committedFeb 16, 2018
  8db947c

• Feature: Allow tweaking whether valences and capped should be reset when removing atoms

  bertrand-caron

  committedFeb 16, 2018
  39573dc

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