Re: [Rdkit-discuss] mol properties in SDWriter

2023-09-29 Thread Ling Chan
Thank you Andrew for the information. It is good to know that this is part of the standard. So I don't need to worry now. And I like the safety checking part of your code. Dan, I wrote my email because from the SD file definition documents that I could find, I did not see any mention of this. I co

Re: [Rdkit-discuss] mol properties in SDWriter

2023-09-29 Thread Dan Nealschneider
I'd also be curious how the index is causing you problems. All SD reading code that I know about ignores those suffixes. If you're not using RDKit to read the SD file, maybe it would be best to update whatever it is you *are *using to parse the file. dan nealschneider | senior staff developer *he

Re: [Rdkit-discuss] mol properties in SDWriter

2023-09-29 Thread Andrew Dalke
On Sep 26, 2023, at 01:17, Ling Chan wrote: > >(1) > 4.099 .. > Just wonder what was the rationale behind this extra "(1)" on the property > field lines (pKa and logP in the above example)? > > And is there a way to get rid of these? I am not sure if this extra "(1)" is > part of the