Crystal Math Floes Documentation
Crystal Math Floes package is a set of Orion Floes for crystal structure and solubility predictions of drugs.
- Theory
- Tutorials
- Crystal Math Floes - Documentation
- Automated Force Field Solubility
- Automated QM Solubility
- CIF Reader
- Cost Estimation for Crystal Structure Prediction
- Crystal RMSD Deduplication Floe
- Crystal RMSD Floe
- Filtering of Crystal Structures Based on Powder Diffraction Pattern
- Force Field Crystal Entropy with a Cluster Expansion Method
- Force Field Optimization of Crystal Structures in the Dimer Expansion Approach
- Loose Quantum Optimization of Crystal Structures (Part IIIA of CSP Protocol)
- Polymorph Filtering Based on IEFF Energies (Part II’ of CSP Protocol: Filtering)
- Polymorph Search with IEFF Crystal Force Field (Part II of CSP Protocol: Generation and Filtering)
- Psi4 Combined Tautomer and Torsion Sampling Conformer Floe
- Psi4 QM Conformer Ensemble (Part I of CSP Protocol)
- QM Crystal Entropy with a Cluster Expansion Method (Part IV of CSP Protocol)
- Quantum Optimization of Crystal Structures (Part IIIB of CSP Protocol)
- Solubility from Crystal Entropy and Enthalpy
- Water Sampling Floe
- Release Notes
- Bibliography