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absolv

Absolute solvation free energy calculations with OpenFF and OpenMM

bayesiantesting

A space for testing out projects based on Bayesian methods.

befit

Bespoke force field parameter fitting

binary-mixture-publication

The scripts, inputs and the results generated as part of the *Improved force field accuracy through training against physical properties of mixed systems* publication

chemiwrap

A proof of concept refactoring of the OpenFF toolkit registries and wrappers

constructure

Construct molecules from diverse scaffolds and fragments.

descent

Optimize classical force field parameters against reference data

descent-feedstock

A conda-smithy repository for descent.

descent-ff

Scripts for fitting force fields using descent

dgl-feedstock

A conda-smithy repository for dgl.

femto-feedstock

A conda-smithy repository for femto.

gbatch-cuda-mpi

Testing Google Batch + CUDA + MPI

gnn-charge-models

graffan

Gradient based analysis of force field optimizations.

mace

MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.

mdtraj-feedstock

A conda-smithy repository for mdtraj.

molesp

Generate and visualize the ESP at the surface of a molecule

nagl

A playground for applying graph convolutional networks to molecules.

nnpops-feedstock

A conda-smithy repository for nnpops.

nonbonded

A management system for optimising and benchmarking molecular force fields against physical property data.

nonbonded-gui

openff-evaluator-publication

The scripts, inputs, and results generated for the OpenFF Evaluator publication.

openff-recharge-feedstock

A conda-smithy repository for openff-recharge.

plotmol

Interactive plotting of data annotated with molecule structures.

python-template

A robust template for new python projects

smee

Differentiably evaluate energies using SMIRNOFF force fields

smee-feedstock

A conda-smithy repository for smee.

splore

A GUI for exploring sets of molecules

staged-recipes

A place to submit conda recipes before they become fully fledged conda-forge feedstocks

tico

Torch-based internal coordinate geometry optimization