|
| def | __init__ (self, data) |
| |
| def | __repr__ (self) |
| |
| def | out (self, f=sys.stdout) |
| |
| def | set_mol_name (self, mol_name=None) |
| | bond identifier (integer, starting from 1) More...
|
| |
| def | set_num_atoms (self, num_atoms=None) |
| | number of atoms (integer) More...
|
| |
| def | set_num_bonds (self, num_bonds=None) |
| | number of bonds (integer) More...
|
| |
| def | set_num_subst (self, num_subst=None) |
| | number of substructures (integer) More...
|
| |
| def | set_num_feat (self, num_feat=None) |
| | number of features (integer) More...
|
| |
| def | set_num_sets (self, num_sets=None) |
| | number of sets (integer) More...
|
| |
| def | set_mol_type (self, mol_type=None) |
| | bond identifier (integer, starting from 1) More...
|
| |
| def | set_charge_type (self, charge_type=None) |
| | bond identifier (integer, starting from 1) More...
|
| |
| def | parse (self, data) |
| | Parse a series of text lines, and setup compound information. More...
|
| |
| def | get_atom (self, id) |
| | return the atom instance given its atom identifier More...
|
| |
| def | get_bonded_atoms (self, id) |
| | return a dictionnary of atom instances bonded to the atom, and their types More...
|
| |
| def | set_donnor_acceptor_atoms (self, verbose=0) |
| | modify atom types to specify donnor, acceptor, or both More...
|
| |
This is to manage one mol2 series of lines on the form:
@<TRIPOS>MOLECULE
CDK2.xray.inh1.1E9H
34 37 0 0 0
SMALL
GASTEIGER
Energy = 0
@<TRIPOS>ATOM
1 C1 5.4790 42.2880 49.5910 C.ar 1 <1> 0.0424
2 C2 4.4740 42.6430 50.5070 C.ar 1 <1> 0.0447
@<TRIPOS>BOND
1 1 2 ar
2 1 6 ar
Definition at line 291 of file Mol2.py.
1.8.13