Python rdkit.Chem.rdMolDescriptors.CalcNumBridgeheadAtoms() Examples

The following are 10 code examples of rdkit.Chem.rdMolDescriptors.CalcNumBridgeheadAtoms(). You can vote up the ones you like or vote down the ones you don't like, and go to the original project or source file by following the links above each example. You may also want to check out all available functions/classes of the module rdkit.Chem.rdMolDescriptors , or try the search function .
Example #1
Source File: sascorer.py    From hgraph2graph with MIT License 5 votes vote down vote up 
def numBridgeheadsAndSpiro(mol, ri=None):
    nSpiro = rdMolDescriptors.CalcNumSpiroAtoms(mol)
    nBridgehead = rdMolDescriptors.CalcNumBridgeheadAtoms(mol)
    return nBridgehead, nSpiro
Example #2
Source File: sascorer.py    From rl_graph_generation with BSD 3-Clause "New" or "Revised" License 5 votes vote down vote up 
def numBridgeheadsAndSpiro(mol, ri=None):
  nSpiro = rdMolDescriptors.CalcNumSpiroAtoms(mol)
  nBridgehead = rdMolDescriptors.CalcNumBridgeheadAtoms(mol)
  return nBridgehead, nSpiro
Example #3
Source File: sascorer.py    From icml18-jtnn with MIT License 5 votes vote down vote up 
def numBridgeheadsAndSpiro(mol,ri=None):
  nSpiro = rdMolDescriptors.CalcNumSpiroAtoms(mol)
  nBridgehead = rdMolDescriptors.CalcNumBridgeheadAtoms(mol)
  return nBridgehead,nSpiro
Example #4
Source File: sascorer.py    From icml18-jtnn with MIT License 5 votes vote down vote up 
def numBridgeheadsAndSpiro(mol,ri=None):
  nSpiro = rdMolDescriptors.CalcNumSpiroAtoms(mol)
  nBridgehead = rdMolDescriptors.CalcNumBridgeheadAtoms(mol)
  return nBridgehead,nSpiro
Example #5
Source File: sascorer.py    From GB-GA with MIT License 5 votes vote down vote up 
def numBridgeheadsAndSpiro(mol, ri=None):
    nSpiro = rdMolDescriptors.CalcNumSpiroAtoms(mol)
    nBridgehead = rdMolDescriptors.CalcNumBridgeheadAtoms(mol)
    return nBridgehead, nSpiro
Example #6
Source File: sascorer.py    From moses with MIT License 5 votes vote down vote up 
def numBridgeheadsAndSpiro(mol, ri=None):
    nSpiro = rdMolDescriptors.CalcNumSpiroAtoms(mol)
    nBridgehead = rdMolDescriptors.CalcNumBridgeheadAtoms(mol)
    return nBridgehead, nSpiro
Example #7
Source File: sascorer.py    From sdvae with MIT License 5 votes vote down vote up 
def numBridgeheadsAndSpiro(mol,ri=None):
  nSpiro = rdMolDescriptors.CalcNumSpiroAtoms(mol)
  nBridgehead = rdMolDescriptors.CalcNumBridgeheadAtoms(mol)
  return nBridgehead,nSpiro
Example #8
Source File: sascorer.py    From sdvae with MIT License 5 votes vote down vote up 
def numBridgeheadsAndSpiro(mol,ri=None):
  nSpiro = rdMolDescriptors.CalcNumSpiroAtoms(mol)
  nBridgehead = rdMolDescriptors.CalcNumBridgeheadAtoms(mol)
  return nBridgehead,nSpiro
Example #9
Source File: mol_distance.py    From ORGAN with GNU General Public License v2.0 5 votes vote down vote up 
def numBridgeheadsAndSpiro(mol, ri=None):
  nSpiro = rdMolDescriptors.CalcNumSpiroAtoms(mol)
  nBridgehead = rdMolDescriptors.CalcNumBridgeheadAtoms(mol)
  return nBridgehead, nSpiro
Example #10
Source File: sascorer.py    From iclr19-graph2graph with MIT License 5 votes vote down vote up 
def numBridgeheadsAndSpiro(mol,ri=None):
  nSpiro = rdMolDescriptors.CalcNumSpiroAtoms(mol)
  nBridgehead = rdMolDescriptors.CalcNumBridgeheadAtoms(mol)
  return nBridgehead,nSpiro