Open Force Field Initiative

Pinned repositories

1. openforcefield

   The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io

   Jupyter Notebook 37 5

2. smirnoff99Frosst

   A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format

   Python 6 4

3. fragmenter

   Fragment molecules for quantum mechanics torsion scans

   Python 4 1

4. MiniDrugBank

   A repository to track the creation and evolution of the MiniDrugBank Molecule set

   Jupyter Notebook 1 3

5. smarty

   Chemical perception tree automated exploration tool.

   Python 11 6

6. cmiles

   Generate canonical SMILES with canonical mapping

   Python 2

• openforcefield

  The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io
  molecular-dynamics openmm amber force-fields molecular-mechanics forcefield chemical-environment-perception
  Jupyter Notebook 37 5 2 issues need help Updated Dec 10, 2018

• cmiles

  Generate canonical SMILES with canonical mapping
  cheminformatics
  Python 2 Updated Dec 9, 2018

• openforcefield.org

  openforcefield.org Hugo website source
  website hugo kube openforcefield
  CSS 1 4 Updated Dec 5, 2018

• fragmenter

  Fragment molecules for quantum mechanics torsion scans
  force-field forcefield nsf-grant-che-1738979 forcefield-parameterization
  Python 4 1 Updated Nov 23, 2018

• bayes-implicit-solvent

  experiments with Bayesian calibration of implicit solvent models
  Jupyter Notebook MIT Updated Nov 9, 2018

• smirnoff99Frosst

  A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format
  Python 6 4 MIT Updated Nov 9, 2018

• website-retired

  Forked from mmistakes/minimal-mistakes

  The Open Force Field effort focuses on advancing force fields for molecular simulations; this provides content for our website, openforcefield.org
  CSS 7,621 Updated Sep 29, 2018

• best-practices-observables

  Best practices for calculating observables via simulation
  TeX 1 1 MIT Updated Sep 4, 2018

• open-forcefield-tools

  Tools for open forcefield development
  Python 8 5 Updated Aug 30, 2018

• smarty

  Chemical perception tree automated exploration tool.
  Python 11 6 Updated Aug 14, 2018

• MiniDrugBank

  A repository to track the creation and evolution of the MiniDrugBank Molecule set
  Jupyter Notebook 1 3 1 issue needs help Updated Apr 12, 2018

• open-forcefield-data

  Datasets for open forcefield parameterization and development
  Jupyter Notebook 8 5 MIT Updated Mar 31, 2017

• open-forcefield-group

  For discussing and aggregating data for force field development
  Python 13 6 GPL-2.0 Updated Oct 19, 2016

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jchodera John Chodera

maxentile Josh Fass