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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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mentions
3
contributors
Description
- 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.
Participating organisations
Reference papers
Mentions
- 1.Author(s): Sára Finta, Adarsh V. Kalikadien, Evgeny A. PidkoPublished in Journal of Chemical Theory and Computation by American Chemical Society (ACS) in 2025, page: 5334-534510.1021/acs.jctc.5c00303
- 2.Author(s): Joshua A. Kammeraad, Soumik Das, Alonso J. Argüelles, Fareed Bhasha Sayyed, Paul M. ZimmermanPublished in Organic Letters by American Chemical Society (ACS) in 2024, page: 2867-287110.1021/acs.orglett.3c04047
- 3.Author(s): François Cornet, Bardi Benediktsson, Bjarke Hastrup, Mikkel N. Schmidt, Arghya BhowmikPublished in Digital Discovery by Royal Society of Chemistry (RSC) in 2024, page: 1793-181110.1039/d4dd00099d
- 4.Author(s): Margareth S. Baidun, Adarsh V. Kalikadien, Laurent Lefort, Evgeny A. PidkoPublished in The Journal of Physical Chemistry C by American Chemical Society (ACS) in 2024, page: 7987-799810.1021/acs.jpcc.4c01631
- 5.Author(s): Adarsh V. Kalikadien, Adrian Mirza, Aydin Najl Hossaini, Avadakkam Sreenithya, Evgeny A. PidkoPublished in ChemPlusChem by Wiley in 202410.1002/cplu.202300702
- 6.Author(s): Shu-Sen Chen, Zack Meyer, Brendan Jensen, Alex Kraus, Allison Lambert, Daniel H. EssPublished in Journal of Chemical Information and Modeling by American Chemical Society (ACS) in 2023, page: 7412-742210.1021/acs.jcim.3c01310
- 7.Author(s): Ali Hashemi, Sana Bougueroua, Marie-Pierre Gaigeot, Evgeny A. PidkoPublished in Journal of Chemical Information and Modeling by American Chemical Society (ACS) in 2023, page: 6081-609410.1021/acs.jcim.3c00660
- 8.Author(s): Chenru Duan, Aditya Nandy, Husain Adamji, Yuriy Roman-Leshkov, Heather J. KulikPublished in Journal of Chemical Theory and Computation by American Chemical Society (ACS) in 2022, page: 4282-429210.1021/acs.jctc.2c00331
Contributors
Contact person
AK
Adarsh Kalikadien
PhD candidate / Maintainer
Delft University of Technology
0000-0002-5414-3424
Mail AdarshAK
Adarsh Kalikadien
vs
vivek sinha
EP
Evgeny Pidko
Delft University of Technology