Révision 58ede1f9
| b/modules/isolated.py | ||
|---|---|---|
| 63 | 63 |
return mol |
| 64 | 64 |
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| 65 | 65 |
|
| 66 |
def get_moments_of_inertia(mol: Chem.rdchem.Mol): # TODO Rethink its usage
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| 66 |
def get_moments_of_inertia(mol: Chem.rdchem.Mol): |
|
| 67 | 67 |
"""Computes the moments of inertia of the given conformers |
| 68 | 68 |
|
| 69 | 69 |
@param mol: rdkit mol object of the relevant molecule. |
| b/modules/xyz2mol.py | ||
|---|---|---|
| 512 | 512 |
num_atoms = int(line) |
| 513 | 513 |
elif line_number == 1: |
| 514 | 514 |
title = line |
| 515 |
if "charge=" in line: #TODO: More flexible charge declaration
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|
| 515 |
if "charge=" in line: # TODO: More flexible charge declaration
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| 516 | 516 |
charge = int(line.split("=")[1])
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| 517 | 517 |
else: |
| 518 | 518 |
atomic_symbol, x, y, z = line.split() |
Formats disponibles : Unified diff