superordinate abstraction of Residues, Nucleotides, Ligands, etc. necessary

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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superordinate abstraction of Residues, Nucleotides, Ligands, etc. necessary #26

Closed fkaiserbio closed 7 years ago

fkaiserbio commented 7 years ago

we need a superordinate abstraction of Residues, Nucleotides, Ligands, etc.
they must declare a StructuralEntityType as well as possible exchanges
this is a requirement for the Fit3D algorithm's position-specific-exchanges, substitution matrices, mutations, etc...

cleberecht commented 7 years ago

There are now Branch- and Leaf-Substructures. This definitely needs refinement. Will elaborate tomorrow.

fkaiserbio commented 7 years ago

for the moment this is resolved, thanks Chris! @cleberecht