source: molecuilder/src/Descriptors

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Diff Rev Age Author Log Message
(edit) @5738177   15 years Till Crueger Added a generic Iterator that can be used to iterate only over certain …
(edit) @5dba7a   16 years Till Crueger Made the periodentafel use STL-containers instead of custom llists
(edit) @4c60ef   16 years Till Crueger Added generic singleton Pattern that can be inherited to any class …
(edit) @f058ef   16 years Till Crueger Added methods to query Molecules by ID
(edit) @14d898   16 years Till Crueger Added methods for querying molecules using descriptors
(edit) @78b9d9   16 years Till Crueger Improved Doxygen documentation
(edit) @98a2987   16 years Till Crueger Added -Wall flag and fixed several small hickups
(edit) @33bc66   16 years Till Crueger Changed the type of AtomIds and MoleculeIds to an opaque type
(edit) @e7e088   16 years Till Crueger Added Descriptor that allows querying of atoms by their type
(edit) @a5471c   16 years Till Crueger Added iterator structure that allows iterating over selected atoms in …
(edit) @323177   16 years Till Crueger Rebuilt AtomDescriptors using PIMPL-Idiom and added unittest for …
(edit) @973c03   16 years Till Crueger Improved Descriptor mechanism to allow calculations using descriptors.
(add) @86b917   16 years Till Crueger Added descriptors that allow multiple kinds of access to atoms
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