AFGen: Fragment-based Descriptors for Chemical Compounds
History of Changes
Ver: 2.0.0, 5/12/08 |
- A new descriptor space based on all bounded size subgraphs (GF descriptor space) has been added as the default option.
- Added the option to generate a set of descriptors that are limited to a pre-determined set (descriptor-space projection mode). This is useful for projecting a new library on the set of descriptors obtained from another library.
- Enhanced the information stored with each discovered fragment.
- Added options to explicitly remove hydrogen atoms and to label the aromatic bonds in SDF files.
- Various optimizations resulting in a 10x-20x performance improvements and lower memory footprint. For reference, the GF descriptors with 3--7 bonds (314720 in total) of the MLSMR library (~246K compounds) can be obtained in 165 seconds on a 2.4Ghz Core 2 duo processor.
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