RDKit Time-Saver Pack: Reusable Screening & Similarity Workflow Templates (Colab-Ready)

RDKit Time-Saver Pack

Reusable Screening & Similarity Workflow Templates (Colab-Ready)

Save 3–6 hours on common RDKit tasks with a compact set of reusable, editable Jupyter notebook templates.
This pack focuses on workflow mechanics, not tutorials or claims — designed for users who already know basic RDKit and want clean starting points they can adapt.

All notebooks run in Google Colab and integrate RDKit + PubChemPy for real-world molecule handling.

Included workflow templates

• Bulk property calculation from SMILES (LogP, MW, TPSA)

• Fingerprint generation & similarity matrix

• Batch Lipinski-style filtering

• Substructure search across molecule sets

• 2D structure visualization

• SMILES cleaning & canonicalization

• Scaffold extraction (Murcko)

• Reaction SMARTS mapping template

• PubChem compound fetch → RDKit descriptors

• Small-batch conformer generation

What’s included

• 1 × Jupyter notebook (.ipynb)

• 1 × 3-page PDF quick guide

• 1 × sample SMILES CSV

• 1 × README file

Delivered as a single ZIP file.

Who this is for

• Users already familiar with RDKit

• Researchers, engineers, or students who want reusable pipelines

• Anyone who prefers runnable templates over scattered snippets

Who this is not for

• Beginners looking for tutorials

• Anyone expecting predictive models or discovery claims

• Users seeking turnkey software or support

Verification

Verified to run in Google Colab with RDKit and PubChemPy
Verification date: 2025-12

Important disclaimer

These notebooks demonstrate workflow patterns and mechanics only.
They are not predictive models, not validated for discovery, and not intended for decision-making.

Warnings during execution (e.g. deprecation notices) are normal for RDKit/PubChemPy and do not affect outputs.

Price: $49
Format: Digital download (ZIP)

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