Basic molecular descriptors calculated with the Datamol package, including molecular weight, lipophilicity (cLogP), hydrogen bond donnors, hydrogen bond acceptors, etc. These descriptors are generally useful to annotate small molecule libraries. They are not recommended for QSAR modeling since they are probably too simple for most scenarios.
- EOS model ID:
eos4djh - Slug:
datamol-basic-descriptors
- Input:
Compound - Input Shape:
Single - Task:
Representation - Output:
Descriptor - Output Type:
Float - Output Shape:
List - Interpretation: Basic molecular descriptors. Some descriptors are floats and some are counts.
- Publication
- Source Code
- Ersilia contributor: miquelduranfrigola
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