Thursday, 14 June 2018

Cheminformatics for deep learners: Canonical SMILES and why you should avoid them

›
I've already gotten the " valid SMILES " issue off my chest, but there's something else that's been bugging me about d...
1 comment:
Wednesday, 6 June 2018

Notes from the 11th International Conference on Chemical Structures

›
Just back from the recent ICCS in Noordwijkerhout, the Netherlands. I really enjoyed it although, as you can see from the picture, it was ha...
Thursday, 24 May 2018

Reader's challenge: beat my SMILES genetic algorithm

›
I'm a big fan of genetic algorithms. I used one back in the day for inverse design of molecular wires . They are deceptively simple, so ...
2 comments:
Tuesday, 8 May 2018

When all you want is a ring: Part II

›
The previous post used a fairly strict definition of a ring system; a set of atoms, all of which are in a ring, and which are connected by ...
Saturday, 5 May 2018

When all you want is a ring

›
I've just added a method called CopySubstructure() to Open Babel. It's something I've missed for a while, the ability to copy p...
Friday, 27 April 2018

Finding Texas carbons and other unusual valencies

›
So, having disposed of the phrase "invalid molecule" in the previous post , let's find some :-). Step one is to define what I ...
Wednesday, 25 April 2018

Cheminformatics for deep learners: Valid SMILES and valid molecules

›
Recent papers on generating SMILES strings via deep-learning approaches have awoken the cheminformatics pedant in me when I see references t...