Chained Workflow built on RDKit
Project description
Rdworks - routine tasks made easy
Rdworks is designed to perform routine cheminformatics tasks easily. It is built on RDKit and other tools.
Install
$ pip install rdworks
Getting started
from rdworks import Mol
version = rdworks.__version__
mol = Mol('CC(=O)Nc1ccc(O)cc1', 'acetaminophen')
mol = mol.make_confs(n=5)
mol.to_sdf('acetaminophen.sdf')
torsion_dict = mol.torsion_atoms()
# torsion_dict = {0: (5,4,3,1)}
mol = mol.torsion_energies(calculator='MMFF94', simplify=True)
mol.plot_torsion_energies(0, figsize=(6,4))
mol.to_png(300, 300, atom_index=True, highlight_atoms=torsion_dict.get(0))
serialized = mol.serialize(compress=True)
mol2 = Mol().deserialize(serialized, compress=True)
mol3 = mol.copy()
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