Dear Greg
Using Fedora12 I installed the new version Q1 2010 using the boost
module from Fedora12
The Fedora11 boost cannot be upgraded
I do not check sqlite3 as I do not know how it works
Using Q1 2010 it works fine
testMaxMin OK
tested the following
is OK
(('OC(=O)[C@@H]1CCCN1') gave a blank image)
from rdkit import Chem
from rdkit.Chem import AllChem
m = Chem.MolFromSmiles('C1CCC1OCS')
m2=Chem.AddHs(m)
AllChem.EmbedMolecule(m2)
AllChem.UFFOptimizeMolecule(m2)
from rdkit import Chem
from rdkit.Chem import Draw
m = Chem.MolFromSmiles('C1CCC1OC')
Draw.MolToImageFile(m,'proline.png')
m2.GetNumConformers()
print Chem.MolToMolBlock(m2)
Best Regards
Bouille
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