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Issue: For some SMILES exact search is working but substructure searching fails
Origin of SMILES: The SMILES originate from ChEMBL and are for compounds that have results for Factor X (Homo sapiens)…
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Collection of case studies of NetworkX.
### network analysis
- [network analysis of Game of Thrones](http://ericmjl.github.io/Network-Analysis-Made-Simple/05-casestudies/01-gameofthrones/)
- [net…
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Hi,
I'm a student in the UK. For the vast majority of cases, the skeletal formula of benzene that showcases the pi bonding structure (the hexagon with the circle in the middle) is the only relevant s…
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**Describe the bug**
Running the `openff` harness with fractional bond orders to indicate aromaticity yields the following error message:
```
QCEngine Execution Error:
Traceback (most recent…
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**Describe the bug**
Undefined stereo errors seem to depend on the backend toolkit used to create the molecule see the example below I think this is mainly due to nitrogen stereochemistry being picke…
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This repository focuses on the installation and use of Gypsum-DL 1.2.1 built by the [durrantlab](https://durrantlab.pitt.edu/durrant-lab-software/). Gypsum-DL is a free, open-source program for prepar…
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If you're interested in writing/contributing to tutorials related to https://covid19.galaxyproject.org/, feel free to add your name and the kind of tutorial you would like to contribute here.
The ide…
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There's strong data suggesting OSM Series 4 hits PfATP4 as its Mechanism of Action. I posted an intro on this today
http://malaria.ourexperiment.org/the_osm_blog/11547/The_Mysterious_World_of_ATP4_In…
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