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We need to implement additional fingerprints from multiple sources, as we want scikit-fingerprints to be the only required Python library for computing molecular fingerprints.
Atom triplets - ref 1; this is very similar to atom pairs, just uses triplets of atoms, but we need to implement this from scratch, based on RDKit implementation (including atom invariants)
PubChem - ref 1, ref 2; note that we need to implement the actual calculation of this fingerprint, not just connect to PUG REST API, since it's extremely unreliable
Toxicophore - ref 1, ref 2, SMARTS queries are in supporting materials; note that this is not a unique definition, and e.g. OChem ToxAlerts offers (much larger) alternative
The text was updated successfully, but these errors were encountered:
We need to implement additional fingerprints from multiple sources, as we want scikit-fingerprints to be the only required Python library for computing molecular fingerprints.
RDKit hashed fingerprints:
RDKit descriptor fingerprints:
Check other libraries and software for fingerprints and descriptors, and add them to lists below:
Other descriptor-based fingerprints:
ref 1, ref 2, ref 3, ref 4; rejected, since it's basically covered by Laggner's SMARTS patternsOther fingerprints:
ref 1; rejected, since it's basically worse ECFP4ref 1, ref 2; rejected, since it uses custom search patterns engine and it's not really doable to translate them to SMARTSref; rejected, since it's basically worse ECFP4The text was updated successfully, but these errors were encountered: