create
new databases from compounds
If your compound library is derived from a public source, please verify that these compounds aren't already provided in Pharmit which provides pre-built libraries for many popular databases (ZINC, ChEMBL, PubChem, MCULE, Chemspace, etc.).
a short descriptive name of the database:
a longer description:
please include any information you think may be useful, including contact information.
access:
public - anyone will be able to view and search
private - a passcode will be required to view and search
compound file:
Either .smi.gz or .sdf.gz. Conformers will be automatically generated from SMILES files while the conformers present in the SDF file will be used. Conformers of the same molecule are assumed to have the same name. If the SMILES molecules do not have a name, they will be assigned an ID corresponding to the line number.
You may create a maximum of 0 private databases each with at most 0 conformers.
Public databases may have as many as 25,000 conformers. These limits can be increased by submitting a short justification to dkoes@pitt.edu.
File sizes are limited to 200MB. It is highly recommended that you submit a compressed (.gz) file.
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