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from stefan senger
The following two URIs relate to tautomers of Sildenafil:
http://ops.rsc.org/OPS1213082
http://ops.rsc.org/OPS1794066
If I take the SMILES string CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=…
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As reported by a user, and observed by me in #122, the chemical searcher is not finding the expected results.
- Searching for "[C,c]=" in Products, using SMARTS does not find anything on either th…
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Given two identified nodes, return any subgraph path which connects them (by diverse, user set criteria of “similarity”?). Infer what kind of similarity metric is needed (by category types).
Connecte…
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I've started to compile on the [wiki ](https://github.com/OpenSourceTB/OSTB_Series_3/wiki/The-Surrounding-Chemical-Space) an overview of compounds which are structurally related to _OSTB Series 3_. I …
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### Feature Description
I wonder if there's a way to have TypeORM to use table-returning function rather than a table.
I have `Compound` entity defined as follows (simplified):
```typescript…
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Hi @lpatiny . What we'd love to do is this:
1) Post data about a chemical reaction we've done to a public folder. This would include everything your ELN would need to show the reaction in question (g…
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This CNP needs synthetic organic chemistry. One of the most likely sources of that chemistry is the set of PIs who are working on related structures. @Santha-SGC carried out a similarity search in May…
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https://jcheminf.springeropen.com/articles/10.1186/s13321-015-0110-6
_Edit:_
https://doi.org/10.1186/s13321-015-0110-6
>**Background**
A number of algorithms have been proposed to predict the …
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**Submitting author:** @enthusi (Martin Wendt)
**Repository:** https://github.com/enthusi/feline
**Branch with paper.md** (empty if default branch):
**Version:** 1.0.0
**Editor:** @ivastar
**Reviewer…
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I propose to develop a tool for the assignment of scalar couplings.
### Why do we need assigned couplings ?
Coupling constants without assignment provide fragments of the coupling network (left …