The CSD Python API¶
- Conditions of Use
- Release notes
- Installation notes
- Descriptive documentation
- Quick primer to using the CSD Python API
- Using the CSD Python API with Mercury and Hermes
- Reading and writing molecules and crystals
- Working with entries
- Working with crystals
- Disorder in crystal structure
- Working with molecules, atoms and bonds
- Editing molecules
- Search philosophy
- Text-numeric searching
- Substructure searching
- Similarity searching
- Reduced cell searching
- Combined searches
- Conformer generation and molecular minimisation
- Field-based virtual screening
- Working with proteins
- Working with cavities
- Docking and scoring
- Pharmacophore searching
- Protein-ligand searching
- SMARTS implementation
- Molecular geometry analysis
- Particle
- Analysing molecular interactions preferences
- Interaction Maps
- Crystal packing similarity
- Generating 2D diagrams of molecules
- Descriptors
- Graph Sets
- HBond Propensities
- HBond Coordination
- Hydrogen Bond Statistics
- Solvate Analyser
- Aromatics Analyser
- Morphology
- VisualHabit
- SMILES to 3D conversion
- CSD Landscape Generator
- Working with Crystal Structure Prediction Databases
- Working with Crystal Structure Predictions
- Solubility Platform
- Warnings
- Utilities
- Predicted Properties
- Cookbook documentation
- API documentation
- CSD Python API Utilities
- Known issues
- New issue: Matplotlib “ImportError: DLL load failed: The specified procedure could not be found.”
- Attribute
ccdc.entry.Entry.radiation_sourcereturns an incorrect value for structures determined by electron radiation - Diagram highlighting gives misleading results if used with shrunken symbols
- Diagrams have coloured rectangles in place of atom labels and group symbols
- On macOS, creating multiple diagrams in a single session can lead to crashes
- ‘’ImportError: No module named DLFCN’’ error during import
- ‘’failed to get the current screen resources’’ message on Ubuntu 16
- Error messages including ‘’{contents = “KeyboardLayout Name”}’’ on macOS
- Miniconda environment installation may fail on Windows 10 and 11
- The Aromatics Analyser may fail on RHEL 7 and CentOS 7
