small fixes and dynamic atom name handling

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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small fixes and dynamic atom name handling #96

Closed fkaiserbio closed 1 year ago

fkaiserbio commented 1 year ago

disabled outdated tests
adds support to change atom names
adds fixer for ambiguous atom naming

Signed-off-by: Florian Kaiser kaiser@pharm.ai