50 projects
acemd
ACEMD is the next generation molecular dynamic simulation software
playmolecule
PlayMolecule python API
torchmd-net
TorchMD-NET provides state-of-the-art neural networks potentials for biomolecular systems
jobqueues
Wrappers for various queueing systems in python
torchmd
TorchMD. Molecular dynamics with pytorch
moleculekit
A molecule reading/writing and manipulation package.
torchmd-net-cu12
TorchMD-NET provides state-of-the-art neural networks potentials for biomolecular systems
torchmd-net-cpu
TorchMD-NET provides state-of-the-art neural networks potentials for biomolecular systems
torchmd-net-cu11
TorchMD-NET provides state-of-the-art neural networks potentials for biomolecular systems
func2argparse
Convert python functions to argparse objects
acellera-envlicenses
envlicenses
protocolinterface
ProtocolInterface: A class to make python classes validate arguments.
acellera-acegen
acellera-torchmd-net
acellera-sygmund
acellera-pmbuilder
acellera-pdfreport
acellera-dockingprotocols
acellera-create-pm-repo
acellera-acerescore
acellera-acemoietysearch
acellera-duck
molkitten
A molecule reading/writing and manipulation package.
acellera-rdock-api
acellera-energyforcecalculators
acellera-playmoleculeweb
acellera-aceprofiler
acellera-skeledock
acellera-plexview
acellera-pathwaymap
acellera-membranebuilder
acellera-ligdream
acellera-ligann
acellera-kdeeptrainer
acellera-kdeep
acellera-glimpse
acellera-generative
acellera-deltadelta
acellera-deepsite
acellera-bindscope
acellera-adaptivesampling
acellera-aceprep
acellera-acedock
acellera-systembuilder
acellera-simplerun
acellera-proteinprepare
acellera-parameterize
acellera-crypticscout
torchmd-cg
TorchMD-CG. Coarse Grained molecular dynamics with pytorch
acellera-htmd
High throughput molecular dynamics (HTMD)
