A simple, user-friendly website where users can input molecules (a string) and use RDkit, an open source Python package, to calculate various descriptors.
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Add Support for Descriptor Synonyms to Improve Search Usability #2
Currently, users need to know the exact RDKit method name to search for descriptors. To improve usability, add support for searching via "synonyms" so that alternative terms will return the corresponding RDKit method.
Feature Request
Add a list of synonyms for RDKit descriptors (possibly generated with a language model) to improve search functionality.
When a user searches for a synonym, the corresponding RDKit method should appear.
Example
Searching "molecular weight" should return rdkit.Chem.Descriptors.MolWt.
Searching "logP" or "partition coefficient" should return rdkit.Chem.Descriptors.MolLogP.
Proposed Solution
Create a list of synonyms for each RDKit method (potentially using a language model to generate the list).
Modify the search to check both method names and their associated synonyms.
Description
Currently, users need to know the exact RDKit method name to search for descriptors. To improve usability, add support for searching via "synonyms" so that alternative terms will return the corresponding RDKit method.
Feature Request
Example
rdkit.Chem.Descriptors.MolWt.rdkit.Chem.Descriptors.MolLogP.Proposed Solution