/tools/kallisto
kallisto
AstraZeneca/kallisto
summary
Kallisto is a tool designed for the efficient calculation of atomic features from molecular geometries, aiding in quantitative structure-activity relationship modeling. It includes various modeling tools for molecular geometry analysis and is developed in Python.
description
Efficiently calculate 3D-features for quantitative structure-activity relationship approaches.
topics
chemistrycomputational-chemistrymachinelearningquantum-chemistry
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