guide

=Cheminformatics Guide=

Finding molecules to curate for assignment 1
1. Get a CSID from either of 2 sheets ([|mpoutliers] or [|aqsoloutliers] or [|organic solubility outliers] ) Reserve the molecule by putting your wiki name in the outlier sheet (pseudonym or real name) 2. Make sure the CSID is to a single neutral molecule with all stereochemistry specified by clicking on ChemSpider link. Some [|properties] depend on stereochemistry. For example racemic ibuprofen not acceptable [] 3. Search for other isomers in ChemSpider with first part of racemic ibuprofen InChIKey: HEFNNWSXXWATRW to find S isomer [] 4. If CSID for desired isomer does not exist create it - first create an account in ChemSpider with SMILES 5. Add CSID and your wiki name to the cheminfoval2013 sheet

Property and descriptor searching
1. Add a meaningful name to your entry in the cheminfoval2013 sheet using ChemSpider to find a common name or correct chemical name 2. Enter SMILES and CASN to sheet from ChemSpider 3. Enter property name, source and common units exactly as they appear in [|full cheminfoval sheet (read only)] 4. Note that source refers to the ultimate electronically available source, not necessarily the first search result 5. Search for as many new property measurements as possible using all available resources (Reaxys, SciFinder, Google, etc.) 6. Make sure that the properties you find are not identical to previously reported measurements (easily searched from the 3 columns on the right of all the sheets). Even if the source is different it cannot be added if the value is exactly the same. 7. Make sure that the properties you find are for the correct compound. Take a screenshot and crop to prove this and upload it to the wiki then link to it. There must be enough information in the image to fully confirm the molecule and the value with reported units. Sometimes this requires taking a snapshot of a scheme showing the molecule and pasting it next to the reported property and units with the identifier. 8. The source value and units must be entered exactly as they appear in the source into the cheminfoval2013 sheet. Check the [|properties sheet] to look-up the required common units and perform the appropriate conversion into the cheminfoval2013 sheet. If the source values are ranges take the midpoint for the common values (these must always be simple numbers with no text). 9. If your source is a peer reviewed paper find the DOI that clicks through to the abstract, which will work whether on campus or not. These will always be fairly short links. If the link is long or contains sessionID or proxy information it is not valid. 10. Check the status column. When your entry is complete it will say done and you are finished with that entry (25 of these are required for full marks for this assignment). If there is something other than done check the instructor comments to see details of what is missing. Enter information under the student comment column to provide feedback if necessary.