Discover openforcefield/qca-dataset-submission Open Source project

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openforcefield

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Data generation and submission scripts for the QCArchive ecosystem.

openff-toolkit

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

Python

313

protein-ligand-benchmark

Protein-Ligand Benchmark Dataset for Free Energy Calculations

Python

144

openff-forcefields

Force fields produced by the Open Force Field Initiative

Python

131

openff-interchange

A project (and object) for storing, manipulating, and converting molecular mechanics data.

Python

openff-evaluator

A physical property evaluation toolkit from the Open Forcefield Consortium.

Python

openff-bespokefit

Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.

Python

openff-fragmenter

Fragment molecules for quantum mechanics torsion scans

Python

smirnoff99Frosst

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

Python

openff-qcsubmit

Automated tools for submitting molecules to QCFractal

Python

cmiles

Generate canonical molecule identifiers for quantum chemistry database

Jupyter Notebook

alchemiscale

a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home

Python

openff-recharge

An automated framework for generating optimized partial charges for molecules

Python

smarty

Chemical perception tree automated exploration tool.

Python

openff-sage

Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.

Python

protein-ligand-benchmark-livecoms

Jupyter Notebook

open-forcefield-group

For discussing and aggregating data for force field development

Python

openff-nagl

OpenFF NAGL

Python

open-forcefield-data

Datasets for open forcefield parameterization and development

Jupyter Notebook

openforcefield-forcebalance

Optimization of OpenFF parameters using ForceBalance and QCArchive

Python

openff-benchmark

Comparison benchmarks between public force fields and Open Force Field Initiative force fields

Python

openff-units

A common units module for the OpenFF software stack

Python

open-forcefield-tools

Tools for open forcefield development

Python

openff-arsenic

Package for consistent reporting of relative free energy results

Jupyter Notebook

polymer_examples

Example polymers for testing.

Jupyter Notebook

openforcefield.org

Hugo website source for openforcefield.org

JavaScript

smirnoff-plugins

Plugins to enable using custom functional forms in SMIRNOFF based force fields

Python

2021-bespokefit-workshop

Jupyter Notebook

MiniDrugBank

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

Jupyter Notebook

bayes-implicit-solvent

experiments with Bayesian calibration of implicit solvent models

Jupyter Notebook

release-1-benchmarking

Benchmarking relating to OpenFF release 1.0 (currently OpenFF 1.0 pre-release), Parsley.

Jupyter Notebook

status

Assorted maintenance tools within the Open Force Field software stack

proteinbenchmark

Benchmarks for OpenFF protein force fields

Python

nistdataselection

Records the tools and decisions used to select NIST data for curation.

Python

openff-models

Helper classes for Pydantic compatibility in the OpenFF stack

Python

openff-sphinx-theme

A material-based, responsive theme inspired by mkdocs-material

Sass

yammbs

Internal tool for benchmarking force fields

Python

CMILES-Cloud

CMILES, but in the cloud.

Python

openff-amber-ff-ports

Data repository for distributing Amber force fields in the SMIRNOFF format

Python

alchemiscale-fah

protocols and compute service for using alchemiscale with Folding@Home

Python

amber-ff-porting

Scratch space for porting amber FFs into SMIRNOFF format

Jupyter Notebook

standards

A repository of the standards employed across the Open Force Field Consortium.

best-practices-observables

Best practices for calculating observables via simulation

TeX

cheminformatics-toolkit-equivalence

Resources for benchmarking cheminformatics toolkits for equivalent molecule processing behavior

Jupyter Notebook

dangerbot

A bot that applies OpenFF software best practices

Ruby

qca-dataset-submission-next-test

Jupyter Notebook

toolkit-installer-constructor

Recipe for making single-file installers of the Open Force Field toolkit

Python

openff-reference

(EXPERIMENTAL) Distributing reference energies for SMIRNOFF implementations

Python

openff-nagl-models

This repository contains NAGL models released by the Open Force Field Initiative. They are intended to be used by OpenFF NAGL.

Python

openforcefield/qca-dataset-submission

openforcefield

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