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ChemSpaX: A Python tool for local chemical space exploration

ChemSpaX is a Python package that can be used for local chemical space exploration of any structure. This is done by placing substuents on a pre-defined skeleton. A substituent can be chosen from an existing library and can be attached to the skeleton.

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114 commitsLast commit ≈ 2 months ago13 stars5 forks

What ChemSpaX: A Python tool for local chemical space exploration can do for you

  • The main function and Python file are used to place functional groups. The user only needs to provide an MDL Molfile (.mol) and xyz file for the skeleton on which functional groups need to be placed. Examples are provided in the readme.
  • This is useful for researchers interested in building libraries of chemical 3D structures.
Keywords
catalysis
Chemistry
python
Programming languages
  • Python 72%
  • Shell 28%
License
</>Source code

Participating organisations

Delft University of Technology

Reference papers

Mentions

Contributors

AK
Adarsh Kalikadien
PhD candidate / Maintainer
Delft University of Technology
vs
vivek sinha
EP
Evgeny Pidko