Re: [Rdkit-discuss] 5th in silico drug design workshop in Olomouc
Sorry for the mistake, the dates are 3-7 of *February* 2020. Pavel. On 20/11/2019 09:39, Pavel Polishchuk wrote: Dear colleagues, we would like to invite you on the 5th Drug Design workshop which will be held 3-7 January 2020 in Olomouc (Czech Republic). It is focused on practical applications of different chemoinformatic tools and approaches for drug development. This might be interesting for bachelor, master and PhD students to broaden their experience and sharpen skills. During the workshop, students will learn pharmacophore and QSAR modeling, molecular docking, PDBe services. A competition will be organized at the last day of the workshop where participants will be able to apply acquired knowledge to solve a real chemoinformatic task and win prizes. This year we will organize a poster session for participants. https://fch.upol.cz/en/5add/ Please feel free to share this information to those who can be interested in participation in such event. Thank you! Kind regards, Pavel. -- Dr. Pavel Polishchuk senior researcher Institute of Molecular and Translational Medicine Faculty of Medicine and Dentistry Palacky University Hněvotínská 1333/5 779 00 Olomouc Czech Republic +420 585632298 ___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss ___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss ___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
[Rdkit-discuss] Atom pairs, pi-electrons Imidazole
Hi all,
When counting the number of pi-electrons in Imidazole, I would expect a
total of 6 pi-electrons, and the contribution of pi-electrons from the
nitrogen atoms showing 2 and 1.
But both pyScorePair and NumPiElectrons within AtomPairs only show 5
pi-electrons, missing the pi-electron from one of the nitrogens. What am
I missing?
>>> from rdkit import rdBase
>>> rdBase.rdkitVersion,rdBase.boostVersion
('2019.03.4', '1_70')
>>> from rdkit import Chem
>>> from rdkit.Chem.AtomPairs import Pairs
>>> m = Chem.MolFromSmiles('C1=CN=CN1')
>>> score = Pairs.pyScorePair(m.GetAtomWithIdx(2),m.GetAtomWithIdx(4),3)
>>> Pairs.ExplainPairScore(score)
(('N', 2, 1), 3, ('N', 2, 1))
>>> [Chem.AtomPairs.Utils.NumPiElectrons(atom) for atom in m.GetAtoms()]
[1, 1, 1, 1, 1]
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