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Commits on Apr 30, 2020

• Reorder logic to get rid of noise error and reword assoc. error

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  zjp

  committed
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• Fix reference-before-assignment bug in the case of a molecule not having any diastereomers.

  zjp

  committed
  4681637

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• Merge pull request Goodman-lab#14 from boskovicgroup/fix-inchl-typo

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  KristapsE

  authored
  24ba2b4

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• Merged pull request Goodman-lab#13 with some adjustments

  

  Kristaps Ermanis

  committed
  3666907

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• Minor adjustments to keep it platform independent

  

  Kristaps Ermanis

  committed
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• Some adjustments to make it work with OpenBabel 2.4.1 as well as 3.0

  

  Kristaps Ermanis

  committed
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Commits on Apr 24, 2020

• Fix typo in string that reports source file to user.

  zjp

  committed
  d54fb74

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• Only prepend path to filename if the user has not supplied a filepath

  zjp

  committed
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Commits on Apr 19, 2020

• Better diagnostic error if no chiral carbon present in InChi

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  Dario Cambié

  committed
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• Use platform independent code for path separator

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  Dario Cambié

  committed
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• Adds support to openbabel >= 3.0.0 in InchiGen.py

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  Dario Cambié

  committed
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Commits on Jan 21, 2020

• marsden update

  HowarthA

  committed
  fc3b22c

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Commits on Jan 9, 2020

• big push of DP4-AI

  HowarthA

  committed
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Commits on Oct 9, 2019

• Integrated automatic FID analysis

  HowarthA

  committed
  c224341

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Commits on Apr 15, 2019

• Finished diastereomer generation cleanup

  

  Kristaps Ermanis

  committed
  df48f08

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• Minor string manipulation changes

  

  Kristaps Ermanis

  committed
  661bf47

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• Minor migration changes

  

  Kristaps Ermanis

  committed
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• Migrated the remaining source files to Py3

  

  Kristaps Ermanis

  committed
  3c6d02d

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• Migrated InchiGen.py to Python 3

  

  Kristaps Ermanis

  committed
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• Renamed draft PyDP4v1 to PyDP4

  

  Kristaps Ermanis

  committed
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Commits on Jan 4, 2019

• Workaround to deal with changes in the latest molconvert

  

  Kristaps Ermanis

  committed
  4577261

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Commits on Mar 21, 2018

• Few bits

  KristapsE

  committed
  d7c3493

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Commits on Nov 27, 2016

• Some inchi improvements

  KristapsE

  committed
  30cbcbb

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Commits on Nov 6, 2016

• Update

  KristapsE

  committed
  4f83e46

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Commits on Aug 27, 2015

• Initial commit of PyDP4 v0.4

  KristapsE

  committed
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