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The ChemCollective
The Chemistry Collective is a collection of virtual labs, scenario-based learning activities, and concepts tests which can be incorporated into a variety of teaching approaches as pre-labs, alternatives to textbook homework, and in-class activities for individuals or teams. It is organized by a group of faculty and staff at Carnegie Mellon University for college and high school teachers who are interested in using, assessing, and/or creating engaging online activities for chemistry education.
rapodaca's cheminfbenchmark at master - GitHub
Cheminformatics Benchmark Toolkit --------------------------------- Why? Because we want to: 1. measure if a patch improves performance 2. compare cheminformatics toolkits Project ------- This is an open project, and anyone can contribute or patch the tests, in order to attempt to create a balanced and fair test suite impartial to the toolkit being tested. Versioning ---------- When reporting results for a toolkit for a test, always report the version of ChemInfBenchmark release, as well as the test number as listed below. The tests --------- Toolkits should always to the bare minimum; any extra things will only make the outcome unfavourable, but toolkits may do that if they wish. 1. Convert an SD file to XYZ 2. Calculate the molecular mass of the entries in an SD file 3. Convert an SD file to CML 2.5 4. Perform a substructure match on all of the entries in an SD file 5. Parse a collection of SMILES - this will be a measure of performance and completeness 6. Detect rings in a collection of molecules. 7. Parse (not perform the search) for a collection of SMARTS patterns - this will be a measure of performance and completeness Running tests ------------- Each test is run via a configure file. A test can be run by $ ant -Dconfig=test-config.xml run
BioBlocks, Inc.
BioBlocks provides medicinal chemistry services and products to help our pharmaceutical customers accelerate their drug discovery chemistry programs. We are a responsible, experienced partner for custom synthesis and lead optimization projects. In addition, BioBlocks offers catalog sales of a unique collection of scaffolds and building blocks. BioBlocks maintains offices and laboratories in San Diego, California and Budapest, Hungary.
ChemSpider Blog » Blog Archive » Adding Publications to ChemSpider via Digital Object Identifiers (DOIs)
We are focused on providing tools to our users to ensure that they can add information of interest to structure-based records in ChemSpider. We have introduced DOI-based associations recently allowing users to connect publications of interest to chemical compounds on our database. The process is simple. Find the structure record of interest, use the Add DOI function and Publish. The process is outlined graphically below.
ChemSpider Forum
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ChemSpider - Database of Chemical Structures and Property Predictions
ChemSpider is a free access service providing a structure centric community for chemists. Providing access to millions of chemical structures and integration to a multitude of other online services ChemSpider is the richest single source of structure-based chemistry information.
UsefulChem » Exp207
To establish a method of measuring the solubility of some compounds in organic solvents. For a justification of this project see here.
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