Commits

Branch selector

 master

User selector

All users

Datepicker

All time

Commit History

Commits on Feb 3, 2022

• README.md updated

  

  yours-truly-rshi

  authored and

  mwojcikowski

  committed
  bfbf9ea

  Copy full SHA for bfbf9ea

Commits on Apr 3, 2021

• Change the resnum name in docs

  mwojcikowski

  committed
  8cf5558

  Copy full SHA for 8cf5558

• Update docs for 0.8

  mwojcikowski

  committed
  3779d27

  Copy full SHA for 3779d27

Commits on Apr 2, 2021

• Add missing module in the docs config

  mwojcikowski

  committed
  caf5d84

  Copy full SHA for caf5d84

• Update CHANGELOG and version for 0.8 release

  mwojcikowski

  committed
  2cac4b3

  Copy full SHA for 2cac4b3

• Revert back to mol2 for pickling molecules in OB. Fixes #140

  mwojcikowski

  committed
  e8f1d72

  Copy full SHA for e8f1d72

• Obtain temporary directory with tempfile module. Fixes #139

  mwojcikowski

  committed
  a3e2c0a

  Copy full SHA for a3e2c0a

Commits on Dec 2, 2020

• Set up CI with Azure Pipelines

  mwojcikowski

  committed
  a3ff8b8

  Copy full SHA for a3ff8b8

Commits on Dec 1, 2020

• Extend test cases with model interactions from PDB

  mwojcikowski

  committed
  afdcfb2

  Copy full SHA for afdcfb2

• Improve perpendicular Pi-stacking

  mwojcikowski

  committed
  a0ec26a

  Copy full SHA for a0ec26a

• Fix rolling of ring coordinates

  mwojcikowski

  committed
  680b22b

  Copy full SHA for 680b22b

• Include single residue into ligands if specified

  mwojcikowski

  committed
  34d1254

  Copy full SHA for 34d1254

Commits on Nov 29, 2020

• Add acceptor-halogen tests

  mwojcikowski

  committed
  e7cb20a

  Copy full SHA for e7cb20a

• Fix hybridization of halogens taken for calculation

  mwojcikowski

  committed
  aa8fedd

  Copy full SHA for aa8fedd

• Change ideal angle of pi-cation from 0 to 30 deg wrt to normal vector

  mwojcikowski

  committed
  151766c

  Copy full SHA for 151766c

• Add exact option to pi-cation

  mwojcikowski

  committed
  c6933f5

  Copy full SHA for c6933f5

Commits on Nov 27, 2020

• Implement molecular shingles

  mwojcikowski

  committed
  fd211af

  Copy full SHA for fd211af

Commits on Nov 14, 2020

• Pass kwargs to RDKit functions of reading/writing

  mwojcikowski

  committed
  e11729e

  Copy full SHA for e11729e

Commits on Nov 13, 2020

• Try 2019 as the latest passing CI

  mwojcikowski

  committed
  8745590

  Copy full SHA for 8745590

• Install minimal version of RDKit from Conda-forge

  mwojcikowski

  committed
  1e5f61a

  Copy full SHA for 1e5f61a

• Add an option to use exact representation of molecule for some interactions

  mwojcikowski

  committed
  58b7dc9

  Copy full SHA for 58b7dc9

Commits on Jul 19, 2020

• Add option to generate bits info for PLEC fingerprints (#119)

  Show description for 88a5481
  

  mwojcikowski

  and

  luponzo86

  authored
  88a5481

  Copy full SHA for 88a5481

• Better pattern for "isminus" and dont skip tests (#136)

  Show description for c3e6a90
  marta-sd

  authored
  c3e6a90

  Copy full SHA for c3e6a90

Commits on Jul 11, 2020

• Implement tuple hash mimicking hash function before Python 3.8

  mwojcikowski

  committed
  3a5b8b4

  Copy full SHA for 3a5b8b4

• Add python 3.8 tests to travis

  mwojcikowski

  committed
  c5bcac0

  Copy full SHA for c5bcac0

Commits on Jul 10, 2020

• Use modern requirements (#134)

  mwojcikowski

  authored
  0e333f5

  Copy full SHA for 0e333f5

Commits on Jul 5, 2020

• Generate new baseline NNScore descriptors

  mwojcikowski

  committed
  21e17cb

  Copy full SHA for 21e17cb

• Remove Hs from neighbors

  mwojcikowski

  committed
  5dddc19

  Copy full SHA for 5dddc19

• Correct test results

  mwojcikowski

  committed
  7c02491

  Copy full SHA for 7c02491

• Determine the base angle using atoms hybridization

  mwojcikowski

  committed
  4236bf6

  Copy full SHA for 4236bf6

Commits on Jun 28, 2020

• Use conda forge for old packages

  mwojcikowski

  committed
  7450b18

  Copy full SHA for 7450b18

Commits on Jun 27, 2020

• Use warnings to indicate that charges are zero

  mwojcikowski

  committed
  f5bcbe0

  Copy full SHA for f5bcbe0

• Check Molecule objects in init to avoid cross toolkit usage

  mwojcikowski

  committed
  aa6bcf5

  Copy full SHA for aa6bcf5

Commits on Jun 16, 2020

• #126 exclude tests folder from package installation

  

  Ksenia Stroykova

  authored and

  mwojcikowski

  committed
  6879d89

  Copy full SHA for 6879d89

Commits on Apr 19, 2020

• Fix for not symmetric similarity_SPLIF

  mwojcikowski

  committed
  6e72c62

  Copy full SHA for 6e72c62

Pagination

Previous

Next