add conversion between structure model and MoleculeGraph

singa-bio / singa

:leaves: SiNGA (Simulation of Natural Systems using Graph Automata) is an open-source library containing tools especially for structural bioinformatics and systems biology.

MIT License

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add conversion between structure model and MoleculeGraph #77

Closed fkaiserbio closed 6 years ago

fkaiserbio commented 6 years ago

should allow the conversion of (Oak)Leafsubstructures in MoleculeGraph objects
needed for application of subgraph isomorphism detection algorithms
further problem: cyclic dependency between structure/chemistry

cleberecht commented 6 years ago

implemented as of dabb7c8 aromatic ring systems can not be assigned double bonds deterministically, so take care if you want to use the Molecule graph you have to import the chemistry package as well - if you really need it in structure, we can move it

cleberecht commented 6 years ago

resolved as of e0cc0ae