openforcefield/qca-dataset-submission openforcefield/qca-dataset-submission

  • Stars
    star
    31
  • Rank 820,005 (Top 17 %)
  • Language
    Jupyter Notebook
  • License
    Other
  • Created over 5 years ago
  • Updated about 1 month ago
Twitter logo Share LinkedIn logo Share Facebook logo Share
openforcefield/qca-dataset-submission
github

openforcefield

Reviews

There are no reviews yet. Be the first to send feedback to the community and the maintainers!

Repository Details

Data generation and submission scripts for the QCArchive ecosystem.

More Repositories

1

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
star
2

protein-ligand-benchmark

Protein-Ligand Benchmark Dataset for Free Energy Calculations
Python
144
star
3

openff-forcefields

Force fields produced by the Open Force Field Initiative
Python
131
star
4

openff-interchange

A project (and object) for storing, manipulating, and converting molecular mechanics data.
Python
69
star
5

openff-evaluator

A physical property evaluation toolkit from the Open Forcefield Consortium.
Python
54
star
6

openff-bespokefit

Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.
Python
42
star
7

openff-fragmenter

Fragment molecules for quantum mechanics torsion scans
Python
41
star
8

smirnoff99Frosst

A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format
Python
28
star
9

openff-qcsubmit

Automated tools for submitting molecules to QCFractal
Python
26
star
10

cmiles

Generate canonical molecule identifiers for quantum chemistry database
Jupyter Notebook
23
star
11

alchemiscale

a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home
Python
23
star
12

openff-recharge

An automated framework for generating optimized partial charges for molecules
Python
20
star
13

smarty

Chemical perception tree automated exploration tool.
Python
19
star
14

openff-sage

Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.
Python
19
star
15

protein-ligand-benchmark-livecoms

Jupyter Notebook
17
star
16

open-forcefield-group

For discussing and aggregating data for force field development
Python
14
star
17

openff-nagl

OpenFF NAGL
Python
12
star
18

open-forcefield-data

Datasets for open forcefield parameterization and development
Jupyter Notebook
11
star
19

openforcefield-forcebalance

Optimization of OpenFF parameters using ForceBalance and QCArchive
Python
11
star
20

openff-benchmark

Comparison benchmarks between public force fields and Open Force Field Initiative force fields
Python
10
star
21

openff-units

A common units module for the OpenFF software stack
Python
8
star
22

open-forcefield-tools

Tools for open forcefield development
Python
8
star
23

openff-arsenic

Package for consistent reporting of relative free energy results
Jupyter Notebook
8
star
24

polymer_examples

Example polymers for testing.
Jupyter Notebook
7
star
25

openforcefield.org

Hugo website source for openforcefield.org
JavaScript
7
star
26

smirnoff-plugins

Plugins to enable using custom functional forms in SMIRNOFF based force fields
Python
6
star
27

2021-bespokefit-workshop

Jupyter Notebook
6
star
28

MiniDrugBank

A repository to track the creation and evolution of the MiniDrugBank Molecule set
Jupyter Notebook
6
star
29

bayes-implicit-solvent

experiments with Bayesian calibration of implicit solvent models
Jupyter Notebook
6
star
30

release-1-benchmarking

Benchmarking relating to OpenFF release 1.0 (currently OpenFF 1.0 pre-release), Parsley.
Jupyter Notebook
6
star
31

status

Assorted maintenance tools within the Open Force Field software stack
5
star
32

proteinbenchmark

Benchmarks for OpenFF protein force fields
Python
4
star
33

nistdataselection

Records the tools and decisions used to select NIST data for curation.
Python
3
star
34

openff-models

Helper classes for Pydantic compatibility in the OpenFF stack
Python
3
star
35

openff-sphinx-theme

A material-based, responsive theme inspired by mkdocs-material
Sass
3
star
36

yammbs

Internal tool for benchmarking force fields
Python
3
star
37

CMILES-Cloud

CMILES, but in the cloud.
Python
2
star
38

openff-amber-ff-ports

Data repository for distributing Amber force fields in the SMIRNOFF format
Python
2
star
39

alchemiscale-fah

protocols and compute service for using alchemiscale with Folding@Home
Python
2
star
40

amber-ff-porting

Scratch space for porting amber FFs into SMIRNOFF format
Jupyter Notebook
1
star
41

standards

A repository of the standards employed across the Open Force Field Consortium.
1
star
42

best-practices-observables

Best practices for calculating observables via simulation
TeX
1
star
43

cheminformatics-toolkit-equivalence

Resources for benchmarking cheminformatics toolkits for equivalent molecule processing behavior
Jupyter Notebook
1
star
44

dangerbot

A bot that applies OpenFF software best practices
Ruby
1
star
45

qca-dataset-submission-next-test

Jupyter Notebook
1
star
46

toolkit-installer-constructor

Recipe for making single-file installers of the Open Force Field toolkit
Python
1
star
47

openff-reference

(EXPERIMENTAL) Distributing reference energies for SMIRNOFF implementations
Python
1
star
48

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
1
star