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https://doi.org/10.1007/s40005-017-0332-x
> Deep learning is a new machine learning paradigm that focuses on learning with deep hierarchical models of data. Chemoinformatics has been defined as the…
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- It should first strip each line (remove leading and trailing whitespaces)
- then it should treat any consecutive sequence of whitespaces as the separator
between the smiles string and the molecu…
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I have this one currently:
let parmap_on_file (ncores: int) (fn: string) (f: 'a -> 'b) (read_one: in_channel -> 'a): 'b list = ...
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Hi Dave,
I did struggle a bit compiling the code on CentOS 6. I found Qt5.2.1 and OEChem 2016.Feb.1 (redhat-RHEL6-g++4.4-x64) worked best. What do you think about providing a static build to mak…
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Hi David,
I couldn't get taut_enum to standardize the following three 1,2,4 triazoles into a single tautomer.
Input:
CC1=NN=C(CC)N1 a
CC1=NC(CC)=NN1 b
CC1=NNC(CC)=N1 c
Command: exe_DEB…
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Up to 6 (or 7?) ring members.
Atoms can belong to multiple rings. Data can be stored in ResidueType instances.
arose updated
7 years ago
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```
>>> from rdkit import Chem
>>> Chem.MolToSmarts(Chem.MolFromSmarts("[#6&!a]"))
'c'
```
expected output would be "C", as the semantics of [#6&!a], according to Daylight spec is "carbon and non-ar…
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We need to complete the dataset in the Master Sheet for OSM Series 1 compounds before we submit the relevant paper in the near future. The dataset will allow readers of the paper to browse the series …