descriptors_reference

Complete reference for molecular descriptors available in RDKit's Descriptors module.

Skills
Scientific
0

What it does and how to use it

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Install (Claude Code)

mkdir -p .claude/skills/descriptors-reference && curl -fsSL https://doutorai.pt/data/lib/skills__descriptors-reference.md -o .claude/skills/descriptors-reference/SKILL.md

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Content

# RDKit Molecular Descriptors Reference

Complete reference for molecular descriptors available in RDKit's `Descriptors` module.

## Usage

```python
from rdkit import Chem
from rdkit.Chem import Descriptors

mol = Chem.MolFromSmiles('CCO')

# Calculate individual descriptor
mw = Descriptors.MolWt(mol)

# Calculate all descriptors at once
all_desc = Descriptors.CalcMolDescriptors(mol)
```

## Molecular Weight and Mass

### MolWt
Average molecular weight of the molecule.
```python
Descriptors.MolWt(mol)
```

### ExactMolWt
Exact molecular weight using isotopic composition.
```python
Descriptors

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