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The source codes for RInChI has just been released for public use. http://www.inchi-trust.org/downloads/ It needs compiling (no binaries provided!).
It would use as input a "Reaction molfile" (.r…
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I enter the following HELM and click apply
`PEPTIDE1{C'2'.A}$$$$V2.0`
The HELM diagram is shown correctly
![image](https://user-images.githubusercontent.com/3986896/48017102-558acf00-e125-11e…
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These migrated from spreadsheet from hell
GEN format
Binary BED file format
SDF
MOL2
MOL
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```
[vite] warning: Top-level "this" will be replaced with undefined since this file is an ECMAScript module
51 | lineNumber: 65,
52 | columnNumber: 11
53 | }, this),
| ^
…
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Would be nice to be able to directly add oclCode in JSME
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My understanding is that there is support in place for MDL MOL files V3000.
However, I had a look at the repo and had a go with the rinchi 1.00 executable on windows x86_64 and there does not seem …
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@thsa I have an issue with the following file
https://github.com/cheminfo/openchemlib-js/blob/main/examples/v3000/molfile.txt
There are some SGroup and it seems to me it is not recognized. Remov…
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USC Feedback. Weren't happy with the current tool
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I am reading a DCD file (generated with NAMD) with chemfiles. In NAMD, the simulation was run without any periodic boundary conditions, however, it seems that NAMD sets the unit cell lengths to 1 Angs…