PyPI page
Summary:
Electrostatic Map Suite - A Comprehensive Set of Calculators for Qualifying and Quantifying Electrostatic Interactions and Effects.
Latest version:
1.6.0
Required dependencies:
apbs-binary
|
geometric
|
numpy
|
pdb2pqr
|
pyscf
|
ray
|
rdkit
|
vdw-surfgen
Optional dependencies:
cupy-cuda12x
|
cutensor-cu12
|
gpu4pyscf-cuda12x
|
gpu4pyscf-libxc-cuda12x
|
myst-parser
|
pre-commit
|
pytest
|
pytest-cov
|
ruff
|
sphinx
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