Published April 11, 2023
| Version 1.0
Journal article
Open
Supplementary Data for the Paper 'High-Quality Conformer Generation with CONFORGE: Algorithm and Performance Assessment'
Authors/Creators
- 1. Department of Pharmaceutical Sciences, Division of Pharmaceutical Chemistry, University of Vienna, Josef-Holaubek-Platz 2, 1090 Vienna, Austria
Description
Contents
benchmarking_datasets_and_code.tar.gz: The source code of the benchmarking suite plus the test molecule datasets in SDF and SMILES format
benchmarking_results.tar.gz: The generated conformer ensembles and benchmarking result files (multiconf. SD-files, CSV-files and figures)
CDPKit-1.0.0.tar.gz: The source code of CDPKit in the version at the time of benchmarking
CDPKit-1.0.0-Linux-x86_64.sh: An installer for the CDPKit binaries (compiled for RHEL 8.x based systems)