GitHub topics: ecfp4
NilsDunlop/Flip2Mol
A data science project completed in collaboration with AstraZeneca as part of the course DIT892. The project focused on analyzing ECFP4 fingerprint bit flipping as a method for identifying nearby and novel molecular structures.
Language: Jupyter Notebook - Size: 232 MB - Last synced at: about 2 months ago - Pushed at: 2 months ago - Stars: 2 - Forks: 0
RollerCoaster1899/AutoQSAR
Automatic QSAR workflow for Python
Language: Python - Size: 164 MB - Last synced at: 8 months ago - Pushed at: 11 months ago - Stars: 0 - Forks: 0
UnixJunkie/consent
ligand-based virtual screening with consensus queries
Language: OCaml - Size: 144 KB - Last synced at: 10 days ago - Pushed at: over 1 year ago - Stars: 8 - Forks: 4
UnixJunkie/mol2ecfp4
convert molecules to their ECFP4 fingerprint using rdkit
Language: Python - Size: 1.95 KB - Last synced at: 10 days ago - Pushed at: about 8 years ago - Stars: 8 - Forks: 3
lhm30/scikitlearn_clustermap_rdkit_bicluster_molecules
hacked code to bicluster molecules using rdkit and scikitlearn
Language: Python - Size: 1.95 KB - Last synced at: about 1 month ago - Pushed at: over 7 years ago - Stars: 0 - Forks: 0
