Need testing of ligand parameterization

[sobolevnrm]

Currently only have 1 test tied to PROPKA functionality that compares to known result.

Adding two more tests for ligands but not compared to known result.

[sobolevnrm]

This is the old test from Scons. However, it uses a strange mix of PROPKA and PDB2PKA functionality that I cannot follow:

runTest = env.Command(['adv-test/test-output-user.pqr', 'adv-test/test-output-user.propka'], 'adv-test/LIG_1HPX.mol2',
                      commandLineStart + ' --log-level=INFO --with-ph=7.00 --titration-state-method=propka --ligand=$SOURCE --ff=AMBER 1HPX ${TARGETS[0]}')

validatePQRResult = env.Command('adv-test/pqr.result', ['adv-test/test-output-user.pqr', 'adv-test/test-output-correct.pqr'],
                                ComparePQR('$TARGET', '${SOURCES[0]}', '${SOURCES[1]}'))

validatePROPKAResult = env.Command('adv-test/propka.result', ['adv-test/test-output-user.propka', 'adv-test/test-output-correct.propka'],
                                   ComparePROPKA('$TARGET', '${SOURCES[0]}', '${SOURCES[1]}'))

env.Clean(runTest, 'adv-test/test-output-user.propka')

aliasObj = setupTest('advanced-test', runTest, [validatePQRResult, validatePROPKAResult])

[sobolevnrm]

Joe L provided some test cases that can be used for this.

[intendo]

@sobolevnrm, Have you implemented the tests that Joe L gave you or is this issue still open?

[sobolevnrm]

Nope, I'm a lazy bum. Sorry.