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molfeat

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About molfeat

M

molfeat

Featurizes small molecules

molfeat is an agent skill for featurising small molecules with Molfeat, for QSAR and QSPR models, chemical similarity, virtual screening and molecular machine learning. It turns SMILES strings or RDKit molecules into fingerprints, descriptors, pharmacophores or pretrained embeddings. It covers fingerprints such as ECFP and MACCS, and RDKit descriptors among others. The skill advises comparing representations on the same molecular split and the same assay endpoint, so that the comparison is fair. It targets Molfeat 1.0.0. The skill warns that the earlier 0.11 guidance is obsolete. Version 1.x supports modern Python and removes DGL and DGLLife, the legacy Graphormer models and the protein adapters. Some older model-store cards can still name adapters that have been removed, and the tagged 1.0 migration guide and source take precedence over older documentation still served at the stable address. For installation, the skill recommends an isolated environment. Its core examples were run on Python 3.13.3 on macOS with Apple Silicon, using Molfeat 1.0.0, datamol 0.13.0, RDKit 2026.03.6 and PyTorch 2.14.1.

View molfeatAll AI Skills apps
Price
Free
Made by
k-dense-ai
Category
AI Skills
Website
github.com/k-dense-ai/scientific-agent-skills/molfeat