89 projects
moleculekit
A molecule reading/writing and manipulation package.
playmolecule
PlayMolecule python API
acellera-pmmanifest
Generate PlayMolecule v2 app manifests (JSON Schema + uiSchema) from typed Python function signatures, with a live RJSF GUI preview.
jobqueues
Wrappers for various queueing systems in python
acellera-htmd
High throughput molecular dynamics (HTMD)
acellera-modrna-params
OL3-consistent AMBER force-field parameters for modified RNA residues, generated with modXNA
ambertools-unofficial
AmberTools command-line programs packaged for pip
acellera-pdb2pqr
Automates many of the common tasks of preparing structures for continuum solvation calculations as well as many other types of biomolecular structure modeling, analysis, and simulation.
acemd
ACEMD is the next generation molecular dynamic simulation software
acellera-openmmtorch-cu13
None
acellera-openmmtorch-cu12
None
acellera-openmmtorch-cpu
None
acellera-openmm-torch-cuda-13
CUDA platform for acellera-openmmtorch
acellera-openmm-torch-cuda-12
CUDA platform for acellera-openmmtorch
acellera-openmmtorch
None
acellera-propka
Heuristic pKa calculations with ligands (Acellera fork)
acellera-umbrellasampling
None
acellera-systembuilder
None
acellera-sygmund
None
acellera-simplerun
None
acellera-rbfemap
None
acellera-quantumbind
None
acellera-pyacemd
None
acellera-proteinprepare
None
acellera-proligy
None
acellera-pmwsdeploy
None
acellera-pmbuilder
None
acellera-playmoleculeweb
None
acellera-pdfreport
None
acellera-pathwaymap
None
acellera-parameterize
None
acellera-membranebuilder
None
acellera-kdeep
None
acellera-htmd-app
None
acellera-htdocs
None
acellera-gpuconfgen
None
acellera-generative
None
acellera-energyforcecalculators
None
acellera-duck
None
acellera-dockingprotocols
None
acellera-crypticscout
None
acellera-create-pm-repo
None
acellera-boltz
None
acellera-atom-openmm
None
acellera-atm
None
acellera-aiscientist
None
acellera-adaptivesampling
None
acellera-acerescore
None
acellera-acerelax
None
acellera-aceprop
None
acellera-aceprofiler
None
acellera-aceprep
None
acellera-acepockets
None
acellera-acepka
None
acellera-acemoietysearch
None
acellera-acemoiety
None
acellera-acemodel
None
acellera-acegypsum
None
acellera-acegen
None
acellera-aceffgen
None
acellera-acedock
None
acellera-aceboltz
None
func2argparse
Convert python functions to argparse objects
ffevaluation
Forcefield evaluation implemented in python/numba
safezipfile
A safe zipfile library
torchmd
TorchMD. Molecular dynamics with pytorch
atom-openmm-unofficial
Asynchronous Replica Exchange with OpenMM
openmm-torch-unofficial-cu11
Python wrapper for OpenMM (a C++ MD package)
openmm-torch-unofficial-cpu
Python wrapper for OpenMM (a C++ MD package)
openmm-torch-unofficial-cu12
Python wrapper for OpenMM (a C++ MD package)
openmm-unofficial-cu11
Python wrapper for OpenMM (a C++ MD package)
openmm-unofficial-cpu
Python wrapper for OpenMM (a C++ MD package)
openmm-unofficial-cu12
Python wrapper for OpenMM (a C++ MD package)
acellera-envlicenses
envlicenses
protocolinterface
ProtocolInterface: A class to make python classes validate arguments.
acellera-msmbuilder
acellera-torchmd-net
molkitten
A molecule reading/writing and manipulation package.
acellera-rdock-api
acellera-skeledock
acellera-plexview
acellera-ligdream
acellera-ligann
acellera-kdeeptrainer
acellera-glimpse
acellera-deltadelta
acellera-deepsite
acellera-bindscope
torchmd-cg
TorchMD-CG. Coarse Grained molecular dynamics with pytorch
