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Hi,
This is great, I was looking for something to depict compound structures well in a shiny app and this is perfect. Had you considered removing the rJava dependency though (thru rcdk) since this a…
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@brettpogostin and I will be taking over the "Burns" synthesis of Quarter 2 Superlab at Haverford College previously started by @claudianguyen95 and @evonkrusenstiern. Our new proposed synthesis will …
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This isn't quite as straightforward as we were thinking, because I don't necessarily know what WT is. It would be trivial, for instance, to make a `new_chemical_state_key` reflecting the changes made…
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Parsing the script bellow results in multiple errors. Please check.
##
## -- PostgreSQL database dump
-- Dumped from database version 9.6beta1
-- Dumped by pg_dump version 9.6beta1
-- Started on 20…
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Is it possible for rdkit to do substructure matching with \* atoms (general R groups)? I'm trying to see if two molecules are effectively identical (one molecule's \* atoms match the other's fully sp…
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trying to create structures of amides and carbamates via a SMILES import gives back after the create 3D step, compounds which have the amide bonds cis, not trans. The SMILES strings are created in Che…
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@jchodera , @mrshirts - I wanted to confirm that you guys are happy with the interface here for creating inputs for simulations of arbitrary mixtures. Currently one invokes the `MixtureSystem` class a…
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Given `CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C`, the babel-generated 3d molecules differ at two stereocenters from the Schrodinger Ligprep-generated molecule.
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Right now, splits are only on "scaffold" and "random". We should make this OOP style so users can specify new types of splits (like MolecularWeight).
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Many chemical reactions I've tried recently have returned no products, and have also not thrown any errors in their execution. Here is an example:
```
rs = '[H:9][O:1][C:2]([H:10])([*:11])[C:3]([H:4…