-
Is it possible to convert several molecules in xyz format that are in the same file to an sdf output?
For the moment, It works for me but only with single molecule per file.
stnrl updated
2 years ago
-
Hi again,
There is a strange error when I'm using CBOR. But the error is not consistent and I can't reproduce it in my env, only on Github Actions CI.
Do you have an idea what does `Unknown type f…
-
# Description
- I am using ansible automation to install softwares like maven, node ,java, Terraform etc in both Windows and WSL(Linux)
- We are planning some automated testing for Windows, WSL a…
-
I need to transform some molecules within a specific pattern defined by the next smirks reaction:
[CX4,CX3,NX2,NX3,NX4+:1]-,=[#6;A;X4H2,X3H1:2][#6;A;X4:3]([H])([H:5])[#8;A;X2:4][H]>>[CX4,CX3,NX2,NX…
-
[terminal-imine.pdb.txt](https://github.com/rdkit/rdkit/files/13278105/terminal-imine.pdb.txt)
Assigning bond orders to the attached PDB with SMILES:` [H]/N=C\CC(=O)N1CC[C@@H](C)[C@@H](N(C)c2ncnc3[…
-
**Steps to Reproduce**
Following structure generates R CIP label
While indigo clearly …
-
Reported by Dzmitry Mukha:
> When I used getMass(getMolecule("C89H176O16P2")) in the Rdisop, I have got drastically wrong
> monoisotopic mass with >1 Da difference. The result is also significant…
-
Hi, I am impressed by your research ideas and achievements. I am a beginner and I have some questions:
1）how to divide fragments for organic molecules, such as heterocyclic compounds? According to th…
-
Hi,
Thanks for the nice tool. I am using a gbk file generated by prokka tool. But I run into following error:
```
locus2genoplotr -l GMCHABGO_03197 -r renamed_C01871_unicycler.gbk -o single_plot …
-
While we continue to improve the atomtyping engine, it would be useful to also include more varied chemistries in the unit tests of the core `foyer` package. For example, while doing #224 @mikemhenry …