rwest/PyDQED
A Python wrapper for the DQED constrained nonlinear optimization code
Commands and tools for building conda packages
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A Python wrapper for the DQED constrained nonlinear optimization code
build and test recipes for conda
The official sources for the RDKit library
This repository contains some scripts to convert species in bond connectivity format into the SMILEs string with an image of each species. List of species in text format are from RMG generated mechanism.