Re: [Rdkit-discuss] Permutation of multiple enumeration

Thank you very much. I will go over these instructions. Best wishes Carsten > On 7 Jul 2022, at 02:20, Patrick Walters wrote: > > Here's a simple example showing the enumeration of a 3 component library > based on a reaction >

Re: [Rdkit-discuss] Permutation of multiple enumeration

Here's a simple example showing the enumeration of a 3 component library based on a reaction https://gist.github.com/PatWalters/7439099598b4f08a331a81b209f88baa On Wed, Jul 6, 2022 at 4:57 PM Andrew Dalke wrote: > Hi Carsten, > > How are the fragments expressed? With attachment points marked

Re: [Rdkit-discuss] Permutation of multiple enumeration

Hi Carsten, How are the fragments expressed? With attachment points marked with "[*:1]", "[*:2]" and "[*:3]" atoms? One technique is to rewrite the SMILES to use closures. (See https://onlinelibrary.wiley.com/doi/10.1002/qsar.200310008 or

[Rdkit-discuss] Permutation of multiple enumeration

Hello I have a structure with three substituents R1, R2 and R3 R1 is an enumeration of 30+ SMILES R2 and R3 each is an enumeration of <5 SMILES Chemical space = 30 x 5 x 5 = 750+ in-silico compounds Can anyone share (i.e publish in a citable form) an RDKit code for this permutation? Is there a

Re: [Rdkit-discuss] Color bonds with value

If hacking the SVG isn't to your taste, you can pass into DrawMolecule a list of bonds for highlighting, and the colour of highlight for each bond. This will put a coloured band alongside each bond. Also, DrawMoleculeWithHighlights allows you to put multiple coloured highlights for each bond, so