propka.ligand_pka_values
Ligand pKa values from Marvin
Ligand pKa values can be obtained from the commercial Marvin software (namely, the cxcalc and molconvert programs are required).
Classes
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Ligand pKa value class. |
- class propka.ligand_pka_values.LigandPkaValues(parameters: Parameters)[source]
Ligand pKa value class.
- static extract_pkas(output)[source]
Extract pKa value from output.
- Parameters:
output – output string to parse
- Returns:
Indices
Values
Types
- static find_in_path(program)[source]
Find a program in the system path.
- Parameters:
program – program to find
- Returns:
location of program
- get_marvin_pkas_for_atoms(atoms, name='temp', reuse=False, num_pkas=10, min_ph=-10.0, max_ph=20.0)[source]
Use Marvin executables to calculate pKas for a list of atoms.
- Parameters:
atoms – list of atoms
name – filename
reuse – flag to reuse the structure files
num_pkas – number of pKas to calculate
min_ph – minimum pH value
max_ph – maximum pH value
- get_marvin_pkas_for_conformation_container(conformation, name='temp', reuse=False, num_pkas=10, min_ph=-10.0, max_ph=20.0)[source]
Use Marvin executables to calculate pKas for a conformation container.
- Parameters:
conformation – conformation container
name – filename
reuse – flag to reuse the structure files
num_pkas – number of pKas to calculate
min_ph – minimum pH value
max_ph – maximum pH value
- get_marvin_pkas_for_molecular_container(molecule: MolecularContainer, num_pkas=10, min_ph=-10.0, max_ph=20.0)[source]
Use Marvin executables to calculate pKas for a molecular container.
- Parameters:
molecule – molecular container
num_pkas – number of pKas to calculate
min_ph – minimum pH value
max_ph – maximum pH value
- get_marvin_pkas_for_molecule(atoms, filename='__tmp_ligand.mol2', reuse=False, num_pkas=10, min_ph=-10.0, max_ph=20.0)[source]
Use Marvin executables to calculate pKas for a molecule.
- Parameters:
molecule – the molecule
name – filename
reuse – flag to reuse the structure files
num_pkas – number of pKas to calculate
min_ph – minimum pH value
max_ph – maximum pH value
- get_marvin_pkas_for_pdb_file(molecule: MolecularContainer, parameters: NoReturn, num_pkas=10, min_ph=-10.0, max_ph=20.0)[source]
Use Marvin executables to get pKas for a PDB file.
- Parameters:
pdbfile – PDB file
molecule – MolecularContainer object
num_pkas – number of pKas to get
min_ph – minimum pH value
max_ph – maximum pH value