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Commits on Apr 4, 2025

• Merge pull request #8 from momeara/master

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  khtang17

  authored
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• Add vignette showing how to do best first clustering

  

  Matthew O'Meara

  committed
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Commits on Sep 8, 2022

• added strainfilter and noh scripts

  

  John Joshua Lacambra Gutierrez

  committed
  9c5831d

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Commits on Jul 14, 2022

• adds pipe char between every byte of ECFP (and trailing pipe char)

  

  Ian Knight

  committed
  3c6a407

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• adds python3 versions of code used to generate ECFP; remains thoroughly untested, currently produces different fingerprint than old ChemAxon method

  

  Ian Knight

  committed
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Commits on Feb 7, 2019

• Merge pull request #7 from mbergins/master

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  tbalius

  authored
  88c4304

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• Typo Fix

  mbergins

  authored
  51e60ea

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Commits on Jun 11, 2018

• Merge pull request #6 from tbalius/master

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  tbalius

  authored
  7a69606

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• commit the mod to Makefile.

  

  Trent E. Balius (UCSF)

  committed
  39618c9

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• Merge branch 'master' of github.com:docking-org/ChemInfTools

  

  Trent E. Balius (UCSF)

  committed
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Commits on May 29, 2018

• continue merge

  

  Trent E. Balius (UCSF)

  committed
  4c6f1c1

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• continued merge

  

  Trent E. Balius (UCSF)

  committed
  8e7c1c2

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• I merged my version with JK's version.

  

  Trent E. Balius (UCSF)

  committed
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Commits on Jul 6, 2017

• Merge pull request #5 from enkheealgaa/master

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  enkheealgaa

  authored
  d0b3ea8

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• new fingerprint atom-pair

  enkheealgaa

  committed
  89cb6a1

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• integrated with ZINC

  enkheealgaa

  committed
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Commits on Mar 27, 2017

• changed directory from jkl_teb_Tc_c_tool to Tc_c_tool

  

  Trent E. Balius (UCSF)

  committed
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Commits on Mar 25, 2017

• modified the path of .h file to point to common dir.

  

  Trent E. Balius (UCSF)

  committed
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• added a Makefile.

  

  Trent E. Balius (UCSF)

  committed
  a3d14b3

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• Removed README files.

  

  Trent E. Balius (UCSF)

  committed
  cfdc83c

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• removed duplicates.

  

  Trent E. Balius (UCSF)

  committed
  567a61c

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• restructure the code dirs.

  

  Trent E. Balius (UCSF)

  committed
  6cb83a6

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• Merge branch 'master' of github.com:jklyu0824/ChemInfTools

  

  Trent E. Balius (UCSF)

  committed
  88e25ee

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• Fixed bug.

  

  Trent E. Balius (UCSF)

  committed
  cc155fa

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• fix the bug and check the file exist

  

  jklyu

  committed
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Commits on Mar 21, 2017

• Merge branch 'master' of github.com:jklyu0824/ChemInfTools

  

  Trent E. Balius (UCSF)

  committed
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• add histograming method.

  

  Trent E. Balius (UCSF)

  committed
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Commits on Mar 17, 2017

• Merge branch 'master' of github.com:docking-org/ChemInfTools

  

  jklyu

  committed
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• removed files that are not needed.

  

  jklyu

  committed
  e4eb0cf

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• This is cal_Tc_matrix cal_Tc_matrix_uint16 convert_fp_2_fp_in_16unit to the repo.

  

  jklyu

  committed
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• commiting modified files.

  

  jklyu

  committed
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Commits on Mar 16, 2017

• Merge branch 'master' of github.com:docking-org/ChemInfTools

  

  Trent E. Balius (UCSF)

  committed
  9423fa2

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• small changes to teb_chemaxon_cheminf_tools

  

  Trent E. Balius (UCSF)

  committed
  b4a81f8

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Commits on Feb 17, 2017

• Adding Butina clustering reordering

  

  Teague Sterling (UCSF)

  committed
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Commits on Dec 23, 2016

• Adding full cluster dumping with the -r/--print-all flag

  teaguesterling

  committed
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