How to use the pdb2pqr.pdb2pqr.propka.group.Group.__init__ function in pdb2pqr

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github Electrostatics / apbs-pdb2pqr / pdb2pqr / pdb2pqr / propka / group.py View on Github external
def __init__(self, atom):
        Group.__init__(self,atom)
        self.type = 'O2'
        self.residue_type = 'O2'
        info('Found O2  group:', atom)
        return
github Electrostatics / apbs-pdb2pqr / pdb2pqr / pdb2pqr / propka / group.py View on Github external
def __init__(self, atom):
        Group.__init__(self,atom)
        self.type = 'OP'
        self.residue_type = 'OP'
        info('Found OP  group:', atom)
        return
github Electrostatics / apbs-pdb2pqr / pdb2pqr / pdb2pqr / propka / group.py View on Github external
def __init__(self, atom):
        Group.__init__(self, atom)
        # set the charge and determine type (acid or base)
        self.charge = atom.charge
        if self.charge <0:
            self.type = 'ALG'
            self.residue_type = 'ALG'
        elif self.charge > 0:
            self.type = 'BLG'
            self.residue_type = 'BLG'
        else:
            raise Exception('Unable to determine type of ligand group - charge not set?')


        # check if marvin model pka has been calculated
        # this is not true if we are reading an input file
        if atom.marvin_pka:
            self.model_pka = atom.marvin_pka
github Electrostatics / apbs-pdb2pqr / pdb2pqr / pdb2pqr / propka / group.py View on Github external
def __init__(self, atom):
        Group.__init__(self,atom)
        self.type = 'CG'
        self.residue_type = 'CG'
        info('Found CG  group:', atom)
        return
github Electrostatics / apbs-pdb2pqr / pdb2pqr / pdb2pqr / propka / group.py View on Github external
def __init__(self, atom):
        Group.__init__(self,atom)
        self.type = 'N32'
        self.residue_type = 'N32'
        info('Found N32 group:', atom)
        return
github Electrostatics / apbs-pdb2pqr / pdb2pqr / pdb2pqr / propka / group.py View on Github external
def __init__(self, atom):
        Group.__init__(self,atom)
        self.type = 'OCO'
        self.residue_type = 'OCO'
        info('Found OCO group:', atom)
        return
github Electrostatics / apbs-pdb2pqr / pdb2pqr / pdb2pqr / propka / group.py View on Github external
def __init__(self, atom):
        Group.__init__(self,atom)
        self.type = 'BBN'
        self.residue_type = 'BBN'
github Electrostatics / apbs-pdb2pqr / pdb2pqr / pdb2pqr / propka / group.py View on Github external
def __init__(self, atom):
        Group.__init__(self,atom)
        self.type = 'NAR'
        self.residue_type = 'NAR'
        info('Found NAR group:', atom)
        return
github Electrostatics / apbs-pdb2pqr / pdb2pqr / pdb2pqr / propka / group.py View on Github external
def __init__(self, atom):
        Group.__init__(self, atom)
        self.type = 'LG'
        self.residue_type = 'LG'
#        info('Non-titratable ligand group',atom)
        return