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When trying to start the project I run into several errors, among them are:
- Classpath problems
- Missing inchiPet.jar dependency when building the docker file
Steps to reproduce:
- mvn cle…
Adoro updated
4 years ago
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I plan to use [`hyperopt`](http://hyperopt.github.io/hyperopt/) hyper-parameter optimization toolkit in combination with `sciluigi` workflows.
Instead of doing exhaustive grid search, `hyperopt` will…
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**Describe the bug**
`mol.GetSubstructMatches` gets stuck using a pattern with a lot of fragments.
**To Reproduce**
```python
from rdkit.Chem import MolFromSmiles, AllChem
smiles = 'S=C(SSC(=S)…
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This is the big question: how is data laid out inside the JSON structure?
The best working example currently comes from @jchodera on slack:
``` javascript
{name:'molecule name',
type:'molecule',
p…
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### Problem
It's always annoying as a scientist when you are not sure exactly what kind of chemical space your data covers. Typically people will say to you:
> But how do you know you're cover…
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## Overall thoughts
A cool concept overall. Going with Unimod's convention is probably the most straightforward thing to do. The ability to include structure would be useful but could get into the tr…
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```
I've written a little comparison script:
from cinfony import cdk, rdk, obabel, webel
for mod in cdk, rdk, obabel, webel:
print mod.__name__
print repr(mod.readstring('smi','CCC'…
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Installation for python 3 worked perfectly:
```
brew install --with-python3 rdkit
```
but installation for python 2 failed:
```
brew uninstall -f rdkit
brew install rdkit
```
```
Last 15 li…
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Hey there :wave:
I think this project is neat and I have some free time. Anything you would like added? Substructure search? Fingerprints?
bddap updated
3 years ago
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### Setup
I am reporting a problem with Biopython version 1.76, Python version 3.6.9, and operating
system Linux-5.4.0-67-generic-x86_64-with-debian-buster-sid. Code is as follows,
```python
i…