Ti-Ureate Framework

A Python-based framework for constructing and automating Titanium Ureate catalyst complexes.

Features

• Define ligands using SMILES or 3D structures
• Build Ti(IV) complexes with variable coordination (4 or 5)
• Automate geometry assembly and export for ORCA/DFT
• Generate force-field optimized geometries via Open Babel

Installation

git clone https://github.com/dmao1020/TM_catalyst_framework
cd TM_catalyst_framework
pip install -e .

Troubleshooting

A common installation issue arises from the Open Babel dependency, particularly when installing via pip. The recommended solution is to install Open Babel using conda-forge:

conda install -c conda-forge openbabel

After installing Open Babel, reinstall the package if necessary following the instructions above.