Search Results for "pubchem"

...Jmol can read many file types, including PDB, CIF, SDF, MOL, PyMOL PSE files, and Spartan files, as well as output from Gaussian, GAMESS, MOPAC, VASP, CRYSTAL, CASTEP, QuantumEspresso, VMD, and many other quantum chemistry programs. Files can be transferred directly from several databases, including RCSB, EDS, NCI, PubChem, and MaterialsProject. Multiple files can be loaded and compared. A rich scripting language and a well-developed web API allow easy customization of the user interface. Features include interactive animation and linear morphing. Jmol interfaces well with JSpecView for spectroscopy, JSME for 2D->3D conversion, POV-Ray for images, and CAD programs for 3D printing (VRML export).

PubChemSR is an MS-Windows-based data search and retrieval tool for the NCBI's public chemical database PubChem. PubChemSR makes it especially straightforward for researchers to utilize the chemical, biological and screening data available in PubChem. The latest version is v3.6.5 (released on 11/07/2020), which is fully compatible with the current PubChem web interface.

This application lets STM or AFM images AND molecular models to be overlaid. It is useful to understand how your molecules fit to what you observed and can help interpret your data. What makes this application more useful than paint programs (powerpoint or inkscape) is the fact that the size of the images and of the molecule is fixed, so that you know that you are working in real space. Check https://sourceforge.net/p/spm-and-mol-viewer/wiki/Home/ for updates.

Client to the PubChem Tool (PCT), The Power User Gateway (PUG). Written in Python and developed for use with Linux.

Command-line, PubChem PUG client, written in Python; developed for Linux

...New molecules can be downloaded from either the RCSB Protein Data Bank (http://www.rcsb.org/pdb), an international repository of biological molecules and their 3-D structures, or NCBI's PubChem (http://pubchem.ncbi.nlm.nih.gov), a public database of compounds. Molecules can be downloaded directly to your handheld device and stored there for later viewing. Custom molecular structures can be downloaded to the application via iTunes file sharing, or through the use of custom URL formats. For more details, please visit our website.

Metmask has moved to github http://github.com/hredestig/metmask Metmask is a tool written in python for managing chemical identifiers for metabolomics experiments. It can incorporate identifiers from local textfiles, several online databases, query PubChem and record all found associations in a local sqlite database.