OctaDist package for PyPI.
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Updated
Jun 9, 2019 - Python
OctaDist package for PyPI.
Align atomic coordinates in xyz files. Align one or more atoms to x-, y- and z-axes. Set origin to a selected atom or a centroid of selected atoms. Rotate atomic coordinates about arbitrary angles. Translate atomic coordinates.
A tool for calculating distortion parameters in coordination complexes.
Python 3 script for overlaying or superimposing two or more molecules. The overlayed / superimposed molecules can be displayed and the modified coordinates can be saved as xyz files. Coloring by atom or molecule is possible.
Chemistry toolkit for simulating the aqueous speciation of metal-oxo clusters
Code and Data for "Large Language Models for Inorganic Synthesis Prediction"
Recommender system database for finding unknown inorganic compounds
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