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I would welcome an option to number the atoms according to the numbering in the InChI. Can I request that, please?
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### Issue summary
Followed steps and issue with Cuda
### Steps to reproduce
cmake ..
CMake Error at /usr/share/cmake-3.16/Modules/CMakeDetermineCUDACompiler.cmake:25 (message):
Could not fin…
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The issue that I am having (mentioned in #286 ) may be related to this. I am having a problem where RMG is trying to decrement lone pairs on a species which doesn't have any. In trying to debug, I fou…
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**Describe the bug**
Currently, an `inchi` entry that is empty will result in a metadata entry that holds an empty string.
Ideally, if spectra are loaded with `harmonize_metadata` as true, _invalid_…
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The [composite Google Doc of supporting info-style write-up of the Series 3 organic chemistry](https://docs.google.com/document/d/1XBei-FAONxOuAkBOgk-p2wN-8rj3XZmvHUtoM5Syc3I/edit?usp=sharing) is comi…
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**Describe the bug**
Fetching documents using the python client API using get_document or query_document results in all values being returned as strings which can no longer be instantiated as objects…
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**Describe the feature**
Exact atom-mapping can be provided by users or other atom-mapping tools. That is, the TS searching can start at known bond arrangement. Is it possible to add bond arrangeme…
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I updated my project to cdk28 and realized that the hash values for `IAtomContainer`s changed.
It took me a while to track this down. I finally figured out that a change in `org.openscience.cdk.has…
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Have a look at this first:
https://greglandrum.github.io/rdkit-blog/posts/2023-03-26-fingerprint-size-and-similarity-searching1.html
I would suggest let's set the FP size to 512 or lower as a defa…
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We have been using the PubChem download files (from various sources within PubChem) to create CID lists, which we then feed into webchem to obtain other properties of interest. Today one CID in a big …