The purpose of ChemArchitect is to overcome the nightmare of data generation for chemical application and machine learning. Whether you want automatic generation of all permutations of ligand substitutions, input files for ab initio calculations, extraction of chemical parameters from calculation output files, or more, ChemArchitect seeks to ease your exploration of massive chemical space. All current features can be found on the features page.
ChemArchitect launches! All aspects of the program should be as genralized as possible for the launch, with specific user inputs specified and detailed here. Check out the Getting Started page for installation instructions, and read the [Documentation] for step-by-step instructions and tutorials.
ChemArchitect plans to expand as a chemical generation and machine learning tool. If you have ideas for feature additions, please email the head architect here.
Many thanks to Malika Uteuliyeva for her contributions toward generalization and testing of this program suite.