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Commits on Jul 24, 2021

• Merge remote-tracking branch 'origin/master'

  jleguy

  committed
  fb48039

• update rdkit version

  jleguy

  committed
  b9b5769

• update rdkit version

  jleguy

  committed
  b539485

• Merge pull request jules-leguy#2 from jules-leguy/develop

  Show description for 494f5f2
  jules-leguy

  authored
  494f5f2

• Detailed Open Babel installation

  jleguy

  committed
  58bb618

• Additional information of OpenBabel installation

  jleguy

  committed
  4934170

• Merge pull request jules-leguy#1 from jules-leguy/develop

  Show description for b611450
  jules-leguy

  authored
  b611450

• Additional information of OpenBabel installation

  jleguy

  committed
  8a64bef

Commits on Jul 22, 2021

• updating DFT geometry option

  jleguy

  committed
  c769d07

Commits on Jul 21, 2021

• update version number

  jleguy

  committed
  30bc12c

• release v1.2

  jleguy

  committed
  44bc6f6

Commits on Feb 25, 2021

• Changing DFT parameter

  jleguy

  committed
  6f4ec2e

Commits on Feb 9, 2021

• Changing the default behaviour for GuacaMol optimization : now starting from methane rather than from molecules of ChEMBL, so that no errors occur if the dataset was not downloaded nor bound yet.

  jleguy

  committed
  4d5c8ab

• correcting README.md

  jleguy

  committed
  f9cc100

• correcting README.md

  jleguy

  committed
  f06aa13

Commits on Feb 7, 2021

• updating entropy code formatting

  jleguy

  committed
  b4c0d2a

• Adding entropy multi-objective and citing sections in README.md

  jleguy

  committed
  6f1ec65

Commits on Feb 6, 2021

• update gitignore and add test files

  jleguy

  committed
  29c42b0

• update version number

  jleguy

  committed
  6694a79

• adding entropy test

  jleguy

  committed
  910a016

• Update GuacaMol binding to work single threaded with default GuacaMol implementation

  jleguy

  committed
  f5346cf

Commits on Feb 5, 2021

• Adding the rd_filters option to readme and __init__.py files. Including the rd_filters license.

  jleguy

  committed
  6b0a2f0

• New version of EvoMol

  Show description for 5ae9780
  jleguy

  committed
  5ae9780

• Installation instructions for OpenBabel

  jleguy

  committed
  e6d7214

Commits on Nov 25, 2020

• Installation instructions for OpenBabel

  jleguy

  committed
  9f6a784

Commits on Nov 24, 2020

• Updating the installation instructions.

  jleguy

  committed
  fcb0a04

Commits on Nov 23, 2020

• Update environment file for Windows

  jleguy

  committed
  86cb9cf

• Update environment file for Windows

  jleguy

  committed
  3ec69fa

• Windows compatibility of CSV files (new lines)

  jleguy

  committed
  544561c

Commits on Jul 4, 2020

• Fix bug OPT new version

  jleguy

  committed
  eb0e3c6

Commits on Jun 29, 2020

• Merge remote-tracking branch 'origin/master'

  jleguy

  committed
  25f4ee6

• set license

  jleguy

  committed
  585b40e

• set license

  jules-leguy

  authored
  870ea26

Commits on Jun 19, 2020

• Update README.md

  jules-leguy

  authored
  01ceb1d

Commits on Jun 16, 2020

• fix kth score to record bug new GuacaMol interface

  jleguy

  committed
  c4fd529

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