I was trying to embed and then UFFOptimize a molecule containing nickel, and I ended up with this error:

######### BEGIN PYTHON INPUT/OUTPUT #######

>>> import Chem
>>> from Chem import AllChem
>>> m = Chem.MolFromMolFile('nickel.sdf')
>>> m2 = Chem.AddHs(m)
>>> AllChem.EmbedMolecule(m2)
[14:58:38] UFFTYPER: Unrecognized hybridization for atom: 11
[14:58:38] UFFTYPER: Unrecognized atom type: Ni (11)
[14:58:38]

****
Pre-condition Violation
bad params pointer
Violation occurred on line 22 in file ForceField/UFF/BondStretch.cpp
Failed Expression: end2Params
****

Traceback (most recent call last):
  File "<stdin>", line 1, in <module>
RuntimeError: Pre-condition Violation

######## END INPUT/OUTPUT ###########

Here is the molecule:
http://www.emolecules.com/cgi-bin/more?vid=441795

Attachment: nickel.sdf
Description: Binary data




Is this problem isolated to Nickel or are there other elements that RDKit will spit out this error? Or am I missing something?

Thanks!

-Marshall

Reply via email to