/PyCDXML

Primary LanguagePythonGNU General Public License v3.0GPL-3.0

This is clone repository of PyCDXML

pycdxml package contains several modules to support working with cdxmland cdxfile formats used by ChemDraw in an automated, platform-independent way. The package works without needing to have ChemDraw installed and also on non-windows systems (untested but no reason it should not work, pure python).

Here is the link to orifginal repo developed by Joos Kiener: https://github.com/kienerj/pycdxml. Please refer the original repo for more recent releases and code fixes.

Installation

conda env create -f pycdxml.yml

conda activate pycdxml

Please refer PyCDXML.ipynb notebook for demo examples that we discussed during my youtube demonstration. Hope you liked it.

Here is the link to youtube:

PyCDXML demonstration