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PubChem Download Facility Help          

This document describes how to use the download facility built into PubChem, which lets you create a file containing a set of structures and/or bioassays from the results of an Entrez search or an ID list. Note that the number of records for compound/substance that can be retrieved this way is limited to 500,000 (except for images, limited to 50,000); if you need larger sets of records, then you should use the PubChem FTP site that contains the entire database in the same formats available here. All download requests are kept private; without your unique 64-bit key, nobody else can see what records you have requested.


 

Compound/substance Download

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Steps to downloading:

1) Perform a search in PC-Substance or PC-Compound Entrez.

2) From the Tools buttons near the top of the Entrez results page, select Structure Download (an icon representing a local disk).

3) This will take you to a format selection page. There are two menus, one to choose the data format:

Text ASN.1: ASN.1 is PubChem's native data format; this is the record as it exists in our database. The text flavor of ASN.1 is both computer and human readable (to some extent), but is not an industry-supported type of ASN.1 data - so ASN.1 parsing libraries other than NCBI's may not be able to read it. The ASN.1 specification for this data is available on the PubChem FTP site.

Binary ASN.1: This is industry-standard ASN.1 in binary (non-human readable) format. Any ASN.1 parsing library should be able to read this format. The ASN.1 specification for this data is available on the PubChem FTP site.

XML: This data is exactly equivalent to the ASN.1 data, but is in standard XML format. The XML schema for this data is available on the PubChem FTP site.

SDF: This data is in standard SDF format, converted from the original ASN.1. A full description of all the SD tags used to present PubChem records is available on the PubChem FTP site.

Image / Small Image: Retrieves the images used in PubChem web pages, in large (currently 300x300) or small (100x100) size. The data is always returned in PNG format, stored as SID/CID-numbered files in a ZIP archive, regardless of compression selection below.

SMILES: Retrieves the isomeric SMILES description of the records. The format is a text file, where each line contains SID/CID - [tab] - SMILES string.

InChI: Retrieves the InChI description of the records (see http://www.iupac.org/inchi). The format is a text file, where each line contains SID/CID - [tab] - InChI string.

A second menu lets you choose the compression for the resulting data file:

GZip: This is the default and recommended compression, as it is recognized by most modern decompression applications. Information on GZip (.gz) is available at www.gzip.org.

BZip2: These files are slightly smaller, but the format is not as widely used and takes a little longer to decompress. Information on BZip2 (.bz2) is available at www.bzip.org.

None: No compression.

If 3D coordinates for the records are desired, then select the "Use 3D" checkbox. Note that this affects only the following download types. Substances with deposited 3D coordinates will always be returned in 3D. Any records that do not have 3D information will be omitted from the download.

Substance images: When the deposited form of the substance has 3D coordinates supplied by the depositor, this will change the images to a 3D rendering of these coordinates.

Compound images: When the compound has computed 3D coordinates, this will change the images to a 3D rendering of these coordinates.

Compound records: When the compound has computed 3D coordinates and the requested format is one that includes coordinate information, this will change the coordinates to 3D. Multiple conformers of each CID may be requested, though not all compounds may have that many conformers available.

4) Press the Download button to begin the download process. Because the records are being retrieved directly from the PubChem database, it is necessary to queue download requests in order to prevent server overload. You will see a series of self-refreshing pages during this process. In particular, the Queue status shows what's happening:

Waiting: There are requests in the queue already, and this job is waiting for its turn.

Running: This job's turn has come, and the download file is being prepared.

Done: The request has been completed.

You do not have to keep your browser open on this page the entire time; you can bookmark this status page and come back to it later to check your request's progress, anytime within 24 hours of the initial request.

5) When the download is finished, your file should start transferring automatically. You can also download by FTP from the given URL link - either directly through your browser or with any FTP client. Your file will remain on the FTP site for at least a week.


Direct downloading:

It is now possible to download directly without going through Entrez. Simply navigate to the download service URL (https://pubchem.ncbi.nlm.nih.gov/pc_fetch), select a database, and supply a list of IDs. These should be SIDs for PubChem Substance or CIDs for PubChem Compound, and one may either enter them in the web page form or upload a local file of IDs. The IDs may be integers separated by any combination of white space, comma, or semicolon. One may also choose from a list of prior Entrez searches, if available, but note that the history item selection must match the database selection. The rest of the download operation then proceeds as described above. Note that these additional inputs will not appear in the web form when downloading from Entrez.

PUG:

The Save Job button produces an XML data structure that may be used with PUG, or as a model for constructing PUG download requests. See https://pubchem.ncbi.nlm.nih.gov/pug/pughelp.html for more information on accessing PubChem through PUG.


BioAssay Download

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The PubChem BioAssay Download Service allows one to download bioassay descriptions and results for a single or multiple records. Users can specify an AID (PubChem BioAssay accession), or a file containing a list of AID through the web interface. Users can also "Apply Substance Filters" to download results for a specific list of SIDs (PubChem Substance accession) tested in the assays. This service is also linked with BioAssay search in Entrez, and enables the download of bioassay records identified by a BioAssay search in Entrez, where one may click on the download logo shown in the "Tools" section of the BioAssay search page to export the found records. A limit of 1000 bioassays records can be downloaded at a time.


This service provides the result as a single compressed file in "zip" format. The result file may contain multiple bioassay records depending on userís request, in that case, each bioassay record is kept as a separate file when the zip file is uncompressed, and is named by the respective bioassay identifier, e.g. AID, as prefix. This download service supports the following formats:

ASN.1(Binary): Compressed and binary ASN.1 data containing bioassay description and result.
XML: Compressed XML data containing bioassay description and result.
XML(Description Only): Compressed XML data containing bioassay description only.
CSV: Compressed CSV formatted data containing bioassay result only.

The ASN.1 object specification file, "pubchem.asn", and the XML object schema file, "pubchem.xsd", are available at ftp://ftp.ncbi.nlm.nih.gov/pubchem/specifications/.
Detailed information for the column definition in the CSV file can be found at ftp://ftp.ncbi.nlm.nih.gov/pubchem/Bioassay/CSV/README 

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