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Commits on Nov 6, 2023

• Update README.md

  andrewtarzia

  authored
  9e3479e

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Commits on May 18, 2021

• Cleaning up code.

  andrewtarzia

  committed
  7398b00

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Commits on Mar 26, 2021

• add colours;

  andrewtarzia

  committed
  1ff9306

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Commits on Feb 23, 2021

• First run at continuous shape measures implementation.

  andrewtarzia

  committed
  6768a78

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Commits on Feb 10, 2021

• Minor.

  andrewtarzia

  committed
  088785d

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Commits on Jan 6, 2021

• Add new script.

  andrewtarzia

  committed
  34caa38

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• Clean up g16 code.

  andrewtarzia

  committed
  578afe4

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Commits on Dec 27, 2020

• minor

  andrewtarzia

  committed
  3f72eec

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Commits on Nov 16, 2020

• Allow input of custom smarts string.

  andrewtarzia

  committed
  d47c622

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Commits on Nov 7, 2020

• Minor.

  andrewtarzia

  committed
  ba62aad

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Commits on Nov 6, 2020

• Add option to define atom ids that define the plane of best fit.

  andrewtarzia

  committed
  d23b43c

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Commits on Oct 26, 2020

• Minor.

  andrewtarzia

  committed
  d2b73de

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Commits on Oct 21, 2020

• Add atom_ids argument to planarity calculation.

  andrewtarzia

  committed
  8dea852

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• Minor.

  andrewtarzia

  committed
  50a329b

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Commits on Aug 21, 2020

• Finish default settings.

  andrewtarzia

  committed
  8563b79

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Commits on Aug 18, 2020

• Update name.

  andrewtarzia

  committed
  833d5f4

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Commits on Aug 14, 2020

• Add collapser v2 function.

  andrewtarzia

  committed
  1957fe9

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Commits on Aug 6, 2020

• Add scatter plot with histograms.

  andrewtarzia

  committed
  a26f5a5

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Commits on Jul 14, 2020

• Minor

  andrewtarzia

  committed
  6377824

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• Use arbitrary settings for conformer search, which can be set for an arbitrary conformer search function

  andrewtarzia

  committed
  6af083f

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• Add CREST cage and molecule code.

  andrewtarzia

  committed
  2e852f4

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Commits on Jul 8, 2020

• Add metal-ligand bond length calculation

  andrewtarzia

  committed
  286527d

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• Allow for multiple ETKDG versions

  andrewtarzia

  committed
  ab83d0a

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• Minor

  andrewtarzia

  committed
  581146e

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• Minor. Implement a conformer function argument. Default is ligand combiner and unsymm method.

  andrewtarzia

  committed
  3eb8270

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• Add executable options and write conformer structures out to non temp files.

  andrewtarzia

  committed
  5d58cd9

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Commits on Jun 29, 2020

• Add metal-ligand bond argument.

  andrewtarzia

  committed
  f55e04e

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Commits on Jun 28, 2020

• minor

  andrewtarzia

  committed
  4be05ab

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Commits on Jun 23, 2020

• Minor

  andrewtarzia

  committed
  6a539ae

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• Add ligand planarity and minor

  andrewtarzia

  committed
  ca47ad5

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• Calculate ligand planarity

  andrewtarzia

  committed
  40fd9d2

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Commits on Jun 20, 2020

• Add max cycles and exec

  andrewtarzia

  committed
  efc3734

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Commits on Jun 19, 2020

• Minor

  andrewtarzia

  committed
  a9f04d1

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Commits on Jun 18, 2020

• Minor

  andrewtarzia

  committed
  a0accba

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Commits on Jun 16, 2020

• Rename FGs

  andrewtarzia

  committed
  8f246d4

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