Recent Changes

Thursday, September 4

  1. page misc edited ... Molar Volume with 3D coordinates returned as sdf - ChemAxon (example) Lilly Medchem Rules for…
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    Molar Volume with 3D coordinates returned as sdf - ChemAxon (example)
    Lilly Medchem Rules for identifying Potentially Reactive or Promiscuous Compounds (webservice, description, paper)
    OPSIN. Name to Structure Convertor (link)
    Software
    SDF viewer - ChemFileBrowser from Hyleos (download)
    (view changes)
    11:37 am

Wednesday, September 4

  1. page reactions edited ... Reaction Attempts Explorer - dropdown or SMARTS substructure search (link(showme),(link(cocc) …
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    Reaction Attempts Explorer - dropdown or SMARTS substructure search (link(showme),(link(cocc) ) , description)
    Advanced Reaction Attempts Explorer (link(showme), link(cocc))
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    David Wild. [RA(RA search for Cuepil Choi http://showme.physics.drexel.edu/onsc/reactionattempts/advancedsearch.php?compound=&solvent=&reactiontype=&researcher=Cuepil+Choi ]Choi)
    List specific Reaction Attempts as PDF via list of CSIDs (link, description)
    OData XML feeds - linked via RXIDs (Reactions ReactionCompounds)
    (view changes)
    8:18 am
  2. page reactions edited ... Reaction Attempts Explorer - dropdown or SMARTS substructure search (link(showme),(link(cocc) …
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    Reaction Attempts Explorer - dropdown or SMARTS substructure search (link(showme),(link(cocc) ) , description)
    Advanced Reaction Attempts Explorer (link(showme), link(cocc))
    ...
    David Wild. [RA search for Cuepil Choi http://showme.physics.drexel.edu/onsc/reactionattempts/advancedsearch.php?compound=&solvent=&reactiontype=&researcher=Cuepil+Choi ]
    List specific Reaction Attempts as PDF via list of CSIDs (link, description)
    OData XML feeds - linked via RXIDs (Reactions ReactionCompounds)
    (view changes)
    8:16 am

Wednesday, January 23

  1. page home edited ... QsarDB Recrystallization App Summary of All Measurements of All Properties
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    QsarDB
    Recrystallization App
    Summary of All Measurements of All Properties
    (view changes)
    2:26 pm

Thursday, January 17

Monday, December 31

  1. page meltingpoint edited ... 5. Given a CSID, provides single number averaged experimental melting point - excludes measure…
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    5. Given a CSID, provides single number averaged experimental melting point - excludes measurements marked as do not use - example (lxsrv7)
    {mpserv5.png}
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    prediction (link, description )description) - note: may take a minute to calculate predicted value. (source code - 48 MB - Drexel (showme) - CC0).
    {mpserv6.png}
    7. Given an XML formatted molfile provides the average measured melting point, predicted melting point, SMILES, CSID and link to ChemSpider entry - link (lxsrv7)
    {mpserv7.png}
    8.
    Uses QBD platform provided by Villu Ruussmann.
    7.
    List of
    Datasets
    Collection of all open melting point datasets (index )
    (view changes)
    9:21 am

Thursday, December 13

  1. page solubility edited ... Abraham solute descriptor prediction link (showme) Model description Measured Predicted V…
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    Abraham solute descriptor prediction link (showme)
    Model description
    MeasuredPredicted Value For E - by name - by csid
    Predicted Value For S - by name - by csid
    Predicted Value For A - by name - by csid
    Predicted Value For B - by name - by csid
    Predicted Value For V - by name - by csid
    Predicted Value For L
    - by
    ADModel001 [legacy]
    Abraham descriptor generation from solute name, CSID, SMILES (link(showme), description, source code {AbrahamDescriptorsModel001.zip} )
    (view changes)
    7:44 am
  2. page solubility edited ... Abraham Descriptor Based Models MeasuredAD Abraham descriptor explorer - measured Abraham d…
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    Abraham Descriptor Based Models
    MeasuredAD
    Abraham descriptor explorer - measured Abraham descriptors for ~2500 compounds
    View a web page displaying all known measured values for a compound - by name - by csid
    Measured Value For E - by name - by csid
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    Abraham solute descriptor prediction link (showme)
    Model description
    Abraham descriptor explorerMeasured Value For E - measured Abraham descriptors for ~2500 compoundsby name - by csid
    ADModel001 [legacy]
    Abraham descriptor generation from solute name, CSID, SMILES (link(showme), description, source code {AbrahamDescriptorsModel001.zip} )
    (view changes)
    7:42 am
  3. page solubility edited ... Live tab separated values feed. Predictions Abraham Descriptor Based Models MeasuredAD Vi…
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    Live tab separated values feed.
    Predictions
    Abraham Descriptor Based Models
    MeasuredAD
    View a web page displaying all known measured values for a compound - by name - by csid
    Measured Value For E - by name - by csid
    Measured Value For S - by name - by csid
    Measured Value For A - by name - by csid
    Measured Value For B - by name - by csid
    Measured Value For V - by name - by csid
    Measured Value For L - by name - by csid

    ACModel002
    Abraham solvent coefficients prediction link (showme)
    (view changes)
    6:56 am

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