ANI1_dataset
importeddata/ani1-dataset
A data set of 20 million calculated off-equilibrium conformations for organic molecules
Machine-generated from the listed sources and not yet reviewed by a human.
- Category
- Data & Standards
- Subcategory
- unknown
- License
- MIT(osi)
- Status
- dormant
- Maturity
- deployed
- Organization
- unknown
- Country
- unknown
- Homepage
- unknown
- Repository
- github.com/isayev/ANI1_dataset
- Documentation
- unknown
- Tags
- cheminformatics · chemistry · machine-learning · molecular-modeling · molecular-structures · opendata
- Regulatory
- unknown
Top contributors by commit count, from the project’s public repository. Avatars are served by their origin, not stored here. To be removed from this list, open an issue.
Computed from shared tags, weighted so a rare tag counts for more than a common one. These are suggestions, not curated relationships.
- USearchMoleculescheminformatics · chemistry · opendata
Large Multi-Modal Chem-Informatics dataset of 7B+ molecules with fingerprints and 3D conformers for drug discovery
- stk-vischeminformatics · chemistry · molecular-modeling · molecular-structures
A cross-platform application for visualization of molecular databases.
- stkocheminformatics · chemistry · molecular-modeling · molecular-structures
A collection of molecular optimisers and property calculators for use with stk.
- sensaascheminformatics · molecular-modeling · molecular-structures
Shape-based alignment of molecules using 3D point-based representation
- sensaas-bioisosterecheminformatics · molecular-modeling · molecular-structures
Shape-based alignments for identifying bioisosteric replacements or scaffold-hopping using SENSAAS
- sensaas-pycheminformatics · molecular-modeling · molecular-structures
Shape-based alignment of molecules using 3D point-based representation
- api.github.com/repos/isayev/ANI1_datasetretrieved 2026-08-05 · via github-api
Machine-imported from GitHub search. Last push 2022-08-08, 105 stars, license reported as MIT. Category and schematic were assigned by keyword heuristics and are unreviewed.
Not yet verified by a human. Correct this record →
/v1/entries/49.json→ .entries["ani1-dataset"]
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