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)