Convert SMILES strings into over 100 molecular fingerprints and descriptors.
npx skills add https://github.com/Sologa/codex-pipeline --skill molfeat-sologa
Please help me install this Agent Skill. Skill: molfeat Source: https://github.com/Sologa/codex-pipeline/tree/main/.codex/skills/molfeat Command: npx skills add https://github.com/Sologa/codex-pipeline --skill molfeat-sologa
This Skill simplifies the complex process of converting molecular structures into numerical representations required for machine learning models.
Use the molfeat skill to generate ECFP fingerprints for the molecule with SMILES 'CCO'.
High-intent search queries and answers about installing and using this skill.
To convert SMILES strings into ECFP fingerprints for machine learning, you provide the SMILES text to a molecular featurization tool. This Skill processes the chemical structures and outputs numerical vectors ready for ML model input.
For QSAR modeling and virtual screening, over 100 featurizers are available including ECFP, MACCS, and RDKit descriptors. These generate numerical representations of chemical structures required for machine learning algorithms.
Yes, pre-trained embeddings like ChemBERTa are supported for molecular featurization. The library provides transformer-based models that convert SMILES strings and RDKit molecules into deep learning embeddings for ML applications.
Yes, molecular featurization works with RDKit molecule objects as input. The library supports converting both SMILES strings and RDKit molecules into over 100 types of fingerprints, descriptors, and pre-trained embeddings.
The best way to prepare chemical structures for a machine learning classifier is to apply molecular featurization. Converting molecular structures into numerical vectors like ECFP fingerprints or RDKit descriptors generates the ML-ready input required for model training.
InternScienceConvert IUPAC chemical names to SMILES strings via OPSIN.
AlterLab-IEUConvert SMILES and RDKit molecules into machine-learning-ready feature vectors.
felixboehmConvert chemical structures into machine learning-ready numerical formats.
SologaCalculate molecular descriptors and generate fingerprints from SMILES strings.
