autodE is a Python module initially designed for the automated calculation of reaction profiles from SMILES strings of reactant(s) and product(s).
autodE is a Python module designed for the automated generation of reaction profiles as fast as possible. Profiles are generated using a double-ended search ...
Oct 27, 2020 · The program package autodE transforms mechanistic hypotheses from 2D chemical sketches to conformationally sampled 3D geometries using ...
Install#. Dependencies#. autodE is a Python package that relies on external electronic structure codes and requires:.
Feb 19, 2021 · autodE is broadly applicable to study organic and organometallic reaction classes, including addition, substitution, elimination, migratory ...
Oct 27, 2020 · The program package autodE transforms mechanistic hypotheses from 2D chemical sketches to conformationally sampled 3D geometries using current ...
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Aug 12, 2020 · We introduce autodE, an open-source tool capable of locating transition states and minima and delivering a full reaction energy profile with ...
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Autodesk is a global leader in design and make technology, with expertise across architecture, engineering, construction, design, manufacturing, ...