Code

We are very excited to introduce the Heid-lab Github https://github.com/heid-lab which features all of our code:

• Feynman-Kac steering for flow matching: https://github.com/heid-lab/fkflow
• Flow matching for transition state generation: https://github.com/heid-lab/goflow
• Deep learning of reaction properties: https://github.com/heid-lab/chemtorch

Previous projects:

• Create a curated database of atom mapped enzymatic reactions: https://github.com/hesther/enzymemap
• Electrostatic potential and shape similarity of molecules: https://github.com/hesther/espsim
• Hierarchical correction of reaction templates: https://github.com/hesther/templatecorr
• Extraction and scoring of enzymatic reaction templates: https://github.com/hesther/ehreact
• Deep learning of molecular and reaction properties: https://github.com/chemprop/chemprop
• Database of various reaction properties: https://github.com/hesther/reactiondatabase
• Quantum mechanical calulcation of atomic polarizabilities (Python script): http://www.mdy.univie.ac.at/python-stuff/atomic_polarizabilities_charge.py