Hi all,
I am trying to create a library of calixarenes for use in machine learning. I
can combine the fragments but when I embed the molecules they are the wrong
geometry, one ring inverted when they are all meant to be the same direction.
Does anyone know how to solve this, or to correct the b
I notice that if I pass a mol object (derived from a molblock with the
chiral flag set) through GetMolFrags(), the resulting chiral molecules do
not have the chiral flag set when new molblocks are generated. I include a
molfile at the end that can be used to demonstrate this with the code
below. Am
On 6/5/2020 4:45 AM, Greg Landrum wrote:
Having said that, the team behind ZINC used to use the RDKit cartridge with
PostgreSQL as the backend for ZINC. They had the database sharded
across multiple instances and managed to get the fingerprint indices to
work there. I don't remember the substruc
Hi Ivan,
I have not pushed the cartridge towards storing billions of molecules. I
did a blog post looking at performance with 10 million rows (
http://rdkit.blogspot.com/2020/01/some-thoughts-on-performance-of-rdkit.html)
but, as I mentioned there, I probably wouldn't choose a relational database
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