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acegen-open

Language models for drug discovery using torchrl

apbs-pdb2pqr

A fork of https://github.com/Electrostatics/apbs-pdb2pqr

conda-match

MATCH -- charmm typing tool

conda-pdb2pqr

conda-propka

conda recipe for propka

conda-psfgen

conda recipe for psfgen

covid19

Acellera has been doing some extra time work to investigate SARS-CoV-2 proteins

discuss

docker-recipes

repository for Acellera Docker recipes

ffevaluation

Forcefield evaluation in python using numba

func2argparse

Converts python functions to argparse objects

htmd

HTMD: Programming Environment for Molecular Discovery

htmd-data

Data for HTMD tests and examples

jobqueues

jobschedules extracted from htmd/htmd/queues

libint

Libint is a high-performance library for computing Gaussian integrals in quantum mechanics

moleculekit

MoleculeKit: Your favorite molecule manipulation kit

moleculekit-1

MoleculeKit: Your favorite molecule manipulation kit

molstar

A comprehensive macromolecular library

openmm-plumed

OpenMM plugin to interface with PLUMED

pcmsolver

An API for the Polarizable Continuum Model

pdb2pqr

PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.

psi4

Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

rdkit-feedstock

A conda-smithy repository for rdkit.

rdock

Fork of rDock to build for Ubuntu conda release

sellers

Hosting for Seller's dataset

sstmap

Solvation Structure and Thermodynamic Mapping

staged-recipes

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

swan

A simple tool for porting CUDA to OpenCL (DEPRECATED)