89 projects
moleculekit
A molecule reading/writing and manipulation package.
playmolecule
PlayMolecule python API
acellera-htmd
High throughput molecular dynamics (HTMD)
acellera-pmmanifest
Generate PlayMolecule v2 app manifests (JSON Schema + uiSchema) from typed Python function signatures, with a live RJSF GUI preview.
func2argparse
Convert python functions to argparse objects
safezipfile
A safe zipfile library
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.
acellera-propka
Heuristic pKa calculations with ligands (Acellera fork)
jobqueues
Wrappers for various queueing systems in python
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
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-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
ffevaluation
Forcefield evaluation implemented in python/numba
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
