pypi.org "transition-states" keyword
mlmm-toolkit 0.6.0
mlmm - ML/MM toolkit for enzyme reaction analysis20 versions - Latest release: about 16 hours ago - 439 downloads last month - 25 stars on GitHub - 1 maintainer
pdb2reaction 0.7.0
pdb2reaction - Automated enzyme reaction path elucidation from PDB structures31 versions - Latest release: about 17 hours ago - 469 downloads last month - 38 stars on GitHub - 1 maintainer
pysisyphus 1.0.0
Python suite for exploring potential energy surfaces.43 versions - Latest release: about 1 year ago - 1 dependent repositories - 632 downloads last month - 134 stars on GitHub - 1 maintainer
ase-rsirfo 0.1.4
Restricted-Step Image Rational Function Optimisation (RS-I-RFO) as an ASE Optimizer subclass4 versions - Latest release: 6 months ago - 608 downloads last month - 0 stars on GitHub - 1 maintainer
Related Keywords
computational-chemistry
3
optimization
2
pdb
2
mlip
2
machine-learning-interatomic-potential
2
transition-state
2
reaction-mechanism
2
enzyme
2
python3
1
python
1
transition-state-theory
1
optimizer
1
ase
1
ASE
1
rational function optimisation
1
transition state
1
geometry optimisation
1
computational chemistry
1
quantum-chemistry
1
intrinsic-reaction-coordinate
1
excited-states
1
UMA
1
ML/MM
1
QM/MM
1
MLIP
1
machine-learning-potential
1
PDB
1