Solvent DP4+: Impact of solvent effects on DP4+ assignments
Project description
DP4 PLus Solvent Dependence
Impact of solvent effects on DP4+ assignment
Authors: Ariel M. Sarotti & María M. Zanardi
This repository contains all codes and data required to run DP4Plus calculations that let analized the effect of the solvent on DP4+ assignaments.
Description
This is a Python program to compute DP4+ probabilities in the stereochemical assignament of new organic compounds in different solvents.
Installation Requirements
DP4plus_solv.py needs python 3.8 or later to work. The module can be installed by console using:
pip3 install DP4plus_solv
Usage by console: DP4plus_solv
Detail information is given in UserGuide.pdf included in the package. (Direct acces from GUI)
See the project repository for more details.
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