Print OEChem and file format information

A program that prints the current OEChem version, platform, build date, and the release name of the overall toolkits being used. It also prints details of all the molecule file formats supported by the OEChem toolkit and whether they are readable and/or writable.

Example

prompt> oecheminfo.py

Code

Download code

oecheminfo.py

#!/usr/bin/env python
# (C) 2022 Cadence Design Systems, Inc. (Cadence) 
# All rights reserved.
# TERMS FOR USE OF SAMPLE CODE The software below ("Sample Code") is
# provided to current licensees or subscribers of Cadence products or
# SaaS offerings (each a "Customer").
# Customer is hereby permitted to use, copy, and modify the Sample Code,
# subject to these terms. Cadence claims no rights to Customer's
# modifications. Modification of Sample Code is at Customer's sole and
# exclusive risk. Sample Code may require Customer to have a then
# current license or subscription to the applicable Cadence offering.
# THE SAMPLE CODE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND,
# EXPRESS OR IMPLIED.  OPENEYE DISCLAIMS ALL WARRANTIES, INCLUDING, BUT
# NOT LIMITED TO, WARRANTIES OF MERCHANTABILITY, FITNESS FOR A
# PARTICULAR PURPOSE AND NONINFRINGEMENT. In no event shall Cadence be
# liable for any damages or liability in connection with the Sample Code
# or its use.

#############################################################################
# Print toolkit release date platform and build information. Also print out
# all formats supported by OEChem and whether they are readable or writable
#############################################################################
import os
import sys
import openeye
from openeye import oechem


def GetYesNo(ok):
    if ok:
        return "yes"
    return "no"


def PrintFormats():
    print("code| ext           | description                              |read? |write?")
    print("----+---------------+------------------------------------------+------+------")
    for numformat in range(1, oechem.OEFormat_MAXFORMAT):
        extension = oechem.OEGetFormatExtension(numformat)
        description = oechem.OEGetFormatString(numformat)
        readable = GetYesNo(oechem.OEIsReadable(numformat))
        writeable = GetYesNo(oechem.OEIsWriteable(numformat))

        print(' %2d | %-13s | %-40s | %-4s | %-4s'
              % (numformat, extension, description, readable, writeable))
    print("----+---------------+------------------------------------------+------+------")


def ShowExamples():
    parent = os.path.abspath(os.path.dirname(openeye.__file__))
    print()
    print("Examples:", os.path.join(parent, 'examples'))
    print("Doc Examples:", os.path.join(parent, 'docexamples'))
    print()


def main(argv=sys.argv):
    print("Installed OEChem version: %s platform: %s built: %s release name: %s" %
          (oechem.OEChemGetRelease(), oechem.OEChemGetPlatform(),
           oechem.OEChemGetVersion(), oechem.OEToolkitsGetRelease()))
    ShowExamples()
    PrintFormats()


if __name__ == "__main__":
    sys.exit(main(sys.argv))

See also

• OEGetFormatString function

• OEGetFormatExtension function

• OEChemGetRelease function

• OEChemGetVersion function

• OEChemGetPlatform function

• OEToolkitsGetRelease function