Version Compatibility
Reference examples tested with: RDKit 2024.09+, xtb 6.7+, CREST 3.0+, OpenMM 8.1+ for follow-up MD.
Before using code patterns, verify installed versions match. If versions differ:
- Python:
pip show <package>thenhelp(module.function)to check signatures - CLI:
xtb --version;crest --version
If code throws ImportError, AttributeError, or TypeError, introspect the installed package and adapt the example to match the actual API rather than retrying.
Conform
[Description truncada. Veja o README completo no GitHub.]