I'm trying to extract the chemical structures from the pubchem database in the sdf format of compounds matching a certain exact mass and in the range of 10ppm of that exact mass(exactmass-cmpndmass/exactmass)*10^6. Is there a way to achieve this using python or java programming languages interfacing with pubchem.
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PubChem has a REST API to download chemical structures. In order to retrieve PubChem compound records within a given mass range, an Entrez query should be initiated to generate the list of CIDs.100:100.01 is the mass range for the example.
http://eutils.ncbi.nlm.nih.gov/entrez/eutils/esearch.fcgi?db=pccompound&usehistory=y&retmax=0&term=100:100.01[exactmass]
you can refer this tutorial Power user gateway

Kaushali de Silva
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