62 projects
moleculekit
A molecule reading/writing and manipulation package.
acellera-htmd
High throughput molecular dynamics (HTMD)
func2argparse
Convert python functions to argparse objects
playmolecule
PlayMolecule python API
jobqueues
Wrappers for various queueing systems in python
acemd
ACEMD is the next generation molecular dynamic simulation software
acellera-openff-amber-ff-ports
None
acellera-openff-nagl
A playground for applying graph convolutional networks to molecules.
acellera-openmmforcefields
None
acellera-openff-interchange
A project (and object) for storing, manipulating, and converting molecular mechanics data.
torchmd-net
TorchMD-NET provides state-of-the-art neural networks potentials for biomolecular systems
acellera-systembuilder
None
acellera-sygmund
None
acellera-simplerun
None
acellera-proteinprepare
None
acellera-pmbuilder
None
acellera-playmoleculeweb
None
acellera-pdfreport
None
acellera-pathwaymap
None
acellera-parameterize
None
acellera-membranebuilder
None
acellera-kdeep
None
acellera-generative
None
acellera-energyforcecalculators
None
acellera-duck
None
acellera-dockingprotocols
None
acellera-crypticscout
None
acellera-create-pm-repo
None
acellera-adaptivesampling
None
acellera-acerescore
None
acellera-aceprofiler
None
acellera-aceprep
None
acellera-acemoietysearch
None
acellera-acegen
None
acellera-acedock
None
acellera-openff-nagl-models
OpenFF NAGL Models
acellera-openff-units
A common units module for the OpenFF software stack
acellera-openff-fragmenter
None
acellera-openff-recharge
None
acellera-openforcefields
None
acellera-openff-utilities
A collection of miscellaneous utility functions used throughout the OpenFF stack
acellera-openff-toolkit
openff-toolkit
openmmforcefields
None
torchmd
TorchMD. Molecular dynamics with pytorch
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
acellera-envlicenses
envlicenses
protocolinterface
ProtocolInterface: A class to make python classes validate arguments.
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
