Name: tessl/pypi-rdkit
Author: tessl

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tessl/pypi-rdkit

Platform wheels for RDKit - a comprehensive cheminformatics and machine-learning library with Python bindings

Overall
score

89%

Overview

Eval results

Files

Evaluation results

100%

3D Molecular Conformer Generator

3D conformer generation (single)

Criteria

Without context

With context

SMILES parsing

100%

Conformer embedding

100%

Invalid input handling

100%

Stereochemistry preservation

80%

100%

Module imports

100%

90%

Molecular Hydrogen Manager

Hydrogen addition and removal

Criteria

Without context

With context

AddHs() usage

100%

RemoveHs() usage

100%

Molecule I/O

33%

Aromatic handling

100%

Stereochemistry preservation

100%

Return values

100%

Molecular Similarity Analyzer

Tanimoto similarity calculation

Criteria

Without context

With context

SMILES Parsing

100%

Fingerprint Generation

100%

Tanimoto Calculation

100%

Invalid Input Handling

100%

Batch Processing

80%

100%

Molecular Similarity Search Tool

Morgan/Circular fingerprints

Criteria

Without context

With context

Morgan fingerprint generation

100%

SMILES parsing

100%

Radius parameter

100%

Fingerprint bit length

100%

Similarity calculation

100%

Molecular Substructure Validator

SMARTS pattern matching

Criteria

Without context

With context

SMILES parsing

100%

SMARTS parsing

100%

Pattern detection

100%

Match extraction

100%

Error handling

100%

Multi-pattern analysis

100%

Molecular Geometry Optimizer

UFF force field optimization

Criteria

Without context

With context

SMILES parsing

100%

3D coordinate generation

100%

UFF optimization

100%

Energy calculation

100%

Convergence checking

100%

Error handling

100%

Aromatic System Analyzer

Aromaticity detection and manipulation

Criteria

Without context

With context

SMILES parsing

100%

Aromatic ring counting

100%

Kekule conversion

100%

Aromatic SMILES

100%

Molecule sanitization

100%

Error handling

100%

Molecular Weight Analysis Tool

Molecular weight calculation

Criteria

Without context

With context

SMILES Parsing

100%

Standard Weight Calculation

100%

Exact Weight Calculation

100%

Batch Processing

100%

Weight-based Filtering

100%

Molecular Fragment Analyzer

BRICS fragmentation

Criteria

Without context

With context

SMILES parsing

100%

BRICS decomposition

100%

Fragment conversion

100%

Fragment uniqueness

100%

Error handling

50%

100%

0%

-100%

3D Molecular Alignment Tool

Molecular alignment in 3D

Criteria

Without context

With context

Molecular I/O

100%

3D Conformer Generation

100%

Force Field Optimization

100%

Molecular Alignment

100%

RMSD Calculation

100%

MOL Output

100%

Install with Tessl CLI

npx tessl i tessl/pypi-rdkit

Evaluated: about 2 months ago
Agent: Claude Code

Table of Contents

3D Molecular Conformer Generator Molecular Hydrogen Manager Molecular Similarity Analyzer Molecular Similarity Search Tool Molecular Substructure Validator Molecular Geometry Optimizer Aromatic System Analyzer Molecular Weight Analysis Tool Molecular Fragment Analyzer 3D Molecular Alignment Tool