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Commits on Nov 6, 2014

• Merge pull request #376 from sriniker/master

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  greglandrum

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• bug fixed in TorsionFingerprints.GetTFDMatrix

  

  Sereina

  authored and

  Sereina

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Commits on Nov 5, 2014

• get the TFD tests working on my Mac

  greglandrum

  committed
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• remove last of the testing boilerplate from the TFD code

  greglandrum

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Commits on Nov 4, 2014

• Merge pull request #372 from sriniker/TorsionFingerprints

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  greglandrum

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• Merge pull request #373 from rvianello/travis-ci_boost_version

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  greglandrum

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• use boost 1.55 for travis-ci builds

  rvianello

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• update 3D functionality in Cookbook

  

  Sereina

  authored and

  Sereina

  committed
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• update 3D functionality in Cookbook

  

  Sereina

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  Sereina

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• update 3D functionality in Cookbook

  

  Sereina

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  Sereina

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• update 3D functionality in Cookbook

  

  Sereina

  authored and

  Sereina

  committed
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• update 3D functionality in Cookbook

  

  Sereina

  authored and

  Sereina

  committed
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• Description of 3D functionality including torsion fingerprints added

  

  Sereina

  authored and

  Sereina

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• name fixed in TorsionFingerprints

  

  Sereina

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  Sereina

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Commits on Nov 3, 2014

• disable building of FMCSTest, which only works on a few systems, and remove a bunch of compiler warnings for when it is built

  greglandrum

  committed
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• remove some compile warnings

  greglandrum

  committed
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• refinement of Torsion fingerprints

  

  Sereina

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  Sereina

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Commits on Oct 31, 2014

• Merge pull request #369 from samoturk/isomeric_fix

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  greglandrum

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• Merge pull request #368 from AlexanderSavelyev/master

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Commits on Oct 30, 2014

• from rdkit.Chem import MolToSmiles and fixed AddMurckoToFrame accordingly

  samoturk

  committed
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• Added option to use isomeric SMILES in SaveSMILESFromFrame

  samoturk

  committed
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• Added option to return isomeric SMILES to frame when loading SDF

  samoturk

  committed
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• fmcs: use the zero bond type instead of other

  AlexanderSavelyev

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• move onto the next release tags

  greglandrum

  committed
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Commits on Oct 29, 2014

• bug fixed in Torsion fingerprints

  

  Sereina

  authored and

  Sereina

  committed
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• Wrapper functions added to Torsion fingerprints

  

  Sereina

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• final(?) update before release

  greglandrum

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Commits on Oct 28, 2014

• Merge branch 'TorsionFingerprints' of https://github.com/sriniker/rdkit into TorsionFingerprints

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  Sereina

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  Sereina

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• Torsion fingerprints (deviation) added

  

  Sereina

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  Sereina

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• Merge pull request #365 from sriniker/master

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  greglandrum

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• Merge pull request #366 from NadineSchneider/master

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  greglandrum

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• Fix reaction regression test of the cartridge

  

  Schneider

  committed
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• implementation of torsion (deviation) fingerprints

  

  Sereina

  authored and

  Sereina

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• Option prealigned added to GetConformerRMSMatrix

  

  Sereina

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  Sereina

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• Merge pull request #364 from rvianello/fix_guc_parameter_names

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  greglandrum

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