Version 3.0 Projects
This page itemizes some projects for version 3.0, targeted for a release date of (???)
Everything here is intended as a proposal to be edited, revised, removed, added, etc. Please make suggestions and critiques!
The version 3.0 release will not be backwards-compatible with version 2.x releases. For this reason, there may be a further 2.3 release to add some features to the 2.x release series before developers migrate to 3.0.
- Faster compilation
- Easier development
- More modular library, flexible use of plugins
Many design project proposals have been pushed into separate wiki pages.
This list includes general ideas and goals for the 3.0 effort. The main push should be to refactor code to eliminate duplication and provide for a more logical class hierarchy. Some classes and methods have been deprecated and will be removed.
- Atom indexing from 0 (i.e., all data finally indexed from 0)
- This will require considerable time to stabilize the code after this change
- Stereochemistry updates
- Valence model updates
- Retain any and all formal charges
- Valence and aromaticity models for different formats (e.g., SMILES is different from Tripos Mol2)
- Consider using base libraries
- Header reorganization
- Eliminate iostream from public headers (use iosfwd, etc.) to minimize compile and performance hit
- Minimize ABI / API breaking via opaque pointers
- Use minimal #include statements in public headers (and class stubs as needed)
- Revisit and refactor classes, methods (eliminate deprecated methods, migrate some methods to/from base classes)
- Continuing Software Archeology
- Generalization of OBBond class
- Support for ionic bonds, hydrogen bonds, multi-center bonds, etc.
- Generalization of queries and filters (beyond just SMARTS matching)
- Performance improvements
- SMARTS performance
- Graph symmetry
- Atom typing
- Minimize use of SSSR (smallest ring size already determined by FindRingAtomsAndBonds)
- Plugin module improvements
- Fingerprints, force fields, formats
- Descriptors, filters
- Load only as needed
- Support for chemical data types:
- QM data support
- Vibrational modes, etc.
- Orbital energies (eigenvalues, eigenvectors)
- Cube files, grids, etc.
- Point group and space group symmetry perception
- Existing PDB, CML, SDF properties and metadata
- Keywords, author, references, etc.
- QM data support
- Consistent units:
- GetTorsion returns degrees while SetTorsion takes radians
- simple callback functions
- or type-safe signals (boost::signal or libcsig++)
Specific Developer Projects
- Atom and other objects indexed from 0
- Header reorganization to improve compile time
- Use of opaque data pointers to minimize API and ABI breaks
- Modified ring detection to minimize FindSSSR in aromaticity detection, etc.
- All-around help
- Force fields
- Port to eigen2
- Make memory usage for large molecules more linear (for non-bonded interactions, store only one OBFFCalculation for each unique A-B combination, ::Compute(...) will take positions as input. E_VDW and E_ELE iterate over all pairs or the neighbor list when cut-off are used.)
- Group-based cut-offs (avoid cut-off problems)
- Periodic boundary conditions (box)
- more generic way to read and specify parameter files (all AMBER ffs (GAFF), MMFF94/MMFF94s)
- Add AMBER force field
- Force fields
- Change implementation of plugin classes so types (like fingerprints, forcefields) are themselves plugins which allows generalized commandline listing.
- Add OBDescriptor plugin type as a wrapper for logP etc. and for existing properties like MW, (and others from JOELLib?).
- Add --filter option using descriptors and --desc (?) for adding as SDF-like properties (OBPairData)
- Eventually, move OBFormat to this plugin framework.
- Make proposal for cleaning up stereochemical representation.
- New OBReaction