Pinned Repositories
acegen-open
Language models for drug discovery using torchrl
atm
covid19
Acellera has been doing some extra time work to investigate SARS-CoV-2 proteins
ffevaluation
Forcefield evaluation in python using numba
func2argparse
Converts python functions to argparse objects
htmd
HTMD: Programming Environment for Molecular Discovery
libint
Libint is a high-performance library for computing Gaussian integrals in quantum mechanics
moleculekit
MoleculeKit: Your favorite molecule manipulation kit
quantumbind_rbfe
Input files and binding free energy values from our benchmark with QuantumBind-RBFE
swan
A simple tool for porting CUDA to OpenCL (DEPRECATED)
Acellera's Repositories
Acellera/htmd
HTMD: Programming Environment for Molecular Discovery
Acellera/moleculekit
MoleculeKit: Your favorite molecule manipulation kit
Acellera/acegen-open
Language models for drug discovery using torchrl
Acellera/swan
A simple tool for porting CUDA to OpenCL (DEPRECATED)
Acellera/quantumbind_rbfe
Input files and binding free energy values from our benchmark with QuantumBind-RBFE
Acellera/covid19
Acellera has been doing some extra time work to investigate SARS-CoV-2 proteins
Acellera/ffevaluation
Forcefield evaluation in python using numba
Acellera/atm
Acellera/func2argparse
Converts python functions to argparse objects
Acellera/conda-match
MATCH -- charmm typing tool
Acellera/docker-recipes
repository for Acellera Docker recipes
Acellera/libint
Libint is a high-performance library for computing Gaussian integrals in quantum mechanics
Acellera/conda-propka
conda recipe for propka
Acellera/discuss
Acellera/htmd-data
Data for HTMD tests and examples
Acellera/jobqueues
jobschedules extracted from htmd/htmd/queues
Acellera/sellers
Hosting for Seller's dataset
Acellera/SSTMap
Solvation Structure and Thermodynamic Mapping
Acellera/staged-recipes
A place to submit conda recipes before they become fully fledged conda-forge feedstocks
Acellera/apbs-pdb2pqr
A fork of https://github.com/Electrostatics/apbs-pdb2pqr
Acellera/conda-pdb2pqr
Acellera/moleculekit-1
MoleculeKit: Your favorite molecule manipulation kit
Acellera/molstar
A comprehensive macromolecular library
Acellera/openmm-feedstock-acellera
openmm-feedstock
Acellera/openmm-plumed
OpenMM plugin to interface with PLUMED
Acellera/pcmsolver
An API for the Polarizable Continuum Model
Acellera/pdb2pqr
PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.
Acellera/psi4
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
Acellera/rdkit-feedstock
A conda-smithy repository for rdkit.
Acellera/rDock
Fork of rDock to build for Ubuntu conda release