Chemical Semantic Search (CheSS)

From: Prompt Engineering for Transformer-Based Chemical Similarity Search Identifies Structurally Distinct Functional Analogues (Under review)

Authors: Clayton W. Kosonocky, Aaron L. Feller, Claus O. Wilke, Andrew D. Ellington

Link to arXiv: https://arxiv.org/abs/2305.16330

Contained herein are scripts for the described Chemical Semantic Search (CheSS).

GPL-2.0-Only License

License for CheSS repository, a chemical language model embedding-based chemical similarity search utilizing alternatively canonicalized queries. Copyright (c) 2023 Board of Regents, The University of Texas System Clayton W. Kosonocky, Aaron L. Feller, Andrew D. Ellington

This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; version 2.

This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details.

You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA.

Citation

@misc{kosonocky2023prompt,
      title={Prompt Engineering for Transformer-based Chemical Similarity Search Identifies Structurally Distinct Functional Analogues}, 
      author={Clayton W. Kosonocky and Aaron L. Feller and Claus O. Wilke and Andrew D. Ellington},
      year={2023},
      eprint={2305.16330},
      archivePrefix={arXiv},
      primaryClass={physics.chem-ph}
}