Paolo Tosco 948f7d231a Expose reaction drawing and additional FPs in MinimalLib (#5277) ...

* - exposed reaction drawing in MinimalLib
- fixed a typo in the error message "JSON doesn't contain 'atoms' field, or it is not an array"
- replaced RapidJson HasMember() with FindMember() to avoid a duplicate lookup in case the member exists and can be accessed
- some cosmetic style changes (avoid multiple variable declarations on a single line, use curly bracket also for one-liner if clauses, use auto where possible)
- capitalized "greg Landrum" to "Greg Landrum" (well deserved)
- exposed other FPs in addition to Morgan and Pattern FPs in MinimalLib
- added relevant tests

* - update CXSMARTS test in MinimalLib

* Changes in response to review:
- exposed reaction drawing functionality to CFFI and added relevant tests
- refactored fingerprint code to use JSON details and deprecated the Morgan/pattern fingerprint functions that used multiple parameters
- all fingerprints are now exposed to both JS and CFFI with no code duplication
- fixed a potential crash bug in the CFFI library where calling get_morgan_fp(), get_rdkit_fp() or get_pattern_fp with a NULL mol_pkl would result in dereferencing a nullptr

* removed debugging printouts committed accidentally

Co-authored-by: Tosco, Paolo <paolo.tosco@novartis.com>

2022-09-06 14:27:10 +02:00

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tests.js

Expose reaction drawing and additional FPs in MinimalLib (#5277)

2022-09-06 14:27:10 +02:00