
Sold by: Ash Vardanian
Open data
|
Deployed on AWS
Collection of 7 billion small molecules in SMILES notation with 28 billion fingerprints, including MACCS, ECFP4, FCFP4, and PubChem, with pre-constructed USearch indexes over them.
Overview
Collection of 7 billion small molecules in SMILES notation with 28 billion fingerprints, including MACCS, ECFP4, FCFP4, and PubChem, with pre-constructed USearch indexes over them.
Features and programs
Open Data Sponsorship Program
This dataset is part of the Open Data Sponsorship Program, an AWS program that covers the cost of storage for publicly available high-value cloud-optimized datasets.
Pricing
This is a publicly available data set. No subscription is required.
How can we make this page better?
Tell us how we can improve this page, or report an issue with this product.
Legal
Content disclaimer
Vendors are responsible for their product descriptions and other product content. AWS does not warrant that vendors' product descriptions or other product content are accurate, complete, reliable, current, or error-free.
Delivery details
AWS Data Exchange (ADX)
AWS Data Exchange is a service that helps AWS easily share and manage data entitlements from other organizations at scale.
Open data resources
Available with or without an AWS account.
- How to use
- To access these resources, reference the Amazon Resource Name (ARN) using the AWS Command Line Interface (CLI). Learn more
- Description
- Project data files in a public bucket
- Resource type
- S3 bucket
- Amazon Resource Name (ARN)
- arn:aws:s3:::usearch-molecules
- AWS region
- us-west-2
- AWS CLI access (No AWS account required)
- aws s3 ls --no-sign-request s3://usearch-molecules/
Resources
Vendor resources
Support
Contact
Managed By
How to cite
USearch Molecules was accessed on DATE from https://registry.opendata.aws/usearch-molecules .
License
Similar products

This is the version 3 Atmospheric Trace Molecule Spectroscopy (ATMOS) Level 1 product containing spectra and runlog (i.e. ) information in a netCDF format. ATMOS is an infrared spectrometer (a Fourier transform interferometer) designed to derive vertical concentrations of various trace gases in the atmosphere, particularly the ozone depleting chlorine and fluorine based molecules. The transmission spectra are ratioed from ATMOS high sun observations, on a scale of 0 to 1. Data files also include time, geolocation and other information. The data were collected during four space shuttle missions: STS-51B/Spacelab 3 (April 30 to May 1, 1985), STS-45/ATLAS-1 (March 25 to April 2, 1992), STS-55/ATLAS-2 (April 8 to 16, 1993), and STS-66/ATLAS-3 (November 3 to 12, 1994). Data are written to separate files grouped by mission (sl3, at1, at2 or at3), and occultation type (sunrise or sunset) and number.
ATMOSL2AF
This is the version 3 Atmospheric Trace Molecule Spectroscopy (ATMOS[...]

Use Binding DB (AWS Data Exchange for AWS Lake Formation Test Product) to understand how to interact with data made available via AWS Lake Formation.
Quantum drug discovery platform with validated 102x speedup. REST API for molecular simulation, protein-ligand binding, ADMET screening, and VQE ground state calculations. AWS Braket integration for federal-grade security.

The "Protein Data Bank (PDB) archive" was established in 1971 as the first open-access digital data archive in biology. It is a collection of three-dimensional (3D) atomic-level structures of biological macromolecules (i.e., proteins, DNA, and RNA) and their complexes with one another and various small-molecule ligands (e.g., US FDA approved drugs, enzyme co-factors). For each PDB entry (unique identifier: 1abc or PDB_0000001abc) multiple data files contain information about the 3D atomic coordinates, sequences of biological macromolecules, information about any small molecules/ligands present in the entry, details about the structure-determination experiment, authors and publication information, experimental data, and the wwPDB validation report. Additional content stored in the archive includes documentation, summary reports, and software (among others).
The PDB is a jointly-managed core archive of the Worldwide Protein Data Bank partnership [RCSB Protein Data Bank (RCSB PDB, rc[...]