|PubMed | Entrez | Structure | PubChem | Help|
|PubChem » PubChem Help » Score Matrix Service Help|
PubChem Score Matrix Service Help
This document describes how to use the PubChem score matrix web service, which can be found at the URL:
The size of the matrix that may be computed through this service is limited, though any number of requests may be submitted. Requests are processed in the order received. All requests are kept private; without your unique 64-bit key, nobody else can see what identifiers you have submitted.
Steps to computing a score matrix:
1) Choose a scoring method from those below; more choices may be added in the future.
2) When 3D scoring is requested, the results are conformer-specific. One may select a number of conformers per compound to include in the matrix, and scores for each conformer will be computed separately. Note that not every compound will have any 3D conformers, or as many conformers as requested. By default, if a given CID has no 3D conformer computed for it, but its parent structure has, the parent CID will automatically be substituted in the matrix; check "do not substitute 3D parents" to disable this and return results only for exactly the requested CIDs.
3) Input a list of CIDs as one of the following three formats. If this is the only list supplied (step #2 below is skipped), then these CIDs are scored against themselves; the result may be a diagonal half-matrix, depending on the format.
4) Optionally input a second list of CIDs, in which case a full matrix will be returned, with list #1 scored against list #2.
5) Select a format for the matrix file. The choices are:
6) Select a compression method for the matrix file. The choices are:
7) Initiate the request:
|Write to Helpdesk | Disclaimer | Privacy statement | Accessibility | Data Citation Guidelines|