61 projects
moleculekit
A molecule reading/writing and manipulation package.
acellera-htmd
High throughput molecular dynamics (HTMD)
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.
playmolecule
PlayMolecule python API
torchmd-net
TorchMD-NET provides state-of-the-art neural networks potentials for biomolecular systems
acemd
ACEMD is the next generation molecular dynamic simulation software
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
func2argparse
Convert python functions to argparse objects
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
jobqueues
Wrappers for various queueing systems in python
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
