Cheminformatics Foundations & Molecular Representations — Hands-on

Learn the core concepts and practical workflow of cheminformatics, from raw chemical structures and identifiers to curated, standardized molecular representations. You will work with real world chemistry datasets to understand how SMILES, InChI and SD files are generated, cleaned and validated for downstream QSAR, ADMET and virtual screening pipelines.

Cheminformatics Foundations & Molecular Representations

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Session Index

Session 1 — Cheminformatics Concepts & Workflows Session 2 — Chemical Identifiers & File Formats Session 3 — Structure Cleaning & Standardization Session 4 — Mini Capstone: Representation Ready Library

Session 1

Fee: Rs 8800

Cheminformatics Concepts & Workflows

Role of cheminformatics in discovery pipelines

hit to lead QSAR and VS data driven design

Chemistry data lifecycle and pipelines

registration ingestion go or no go decisions

Toolchain and environments

RDKit / Python KNIME workflows Jupyter / conda

Session 2

Fee: Rs 11800

Chemical Identifiers & File Formats

Line notations and identifiers

SMILES / SMARTS InChI / InChIKey IUPAC names

Structure files and coordinate formats

SDF / MOL PDB and MOL2 2D and 3D fields

Conversion and validation

Open Babel RDKit converters round trip checks

Session 3

Fee: Rs 14800

Structure Cleaning & Standardization

Detecting and fixing structure issues

valence errors salts and mixtures tautomer problems

Canonicalization and normalization rules

charge normalization stereo flags canonical SMILES

QSAR and VS ready representations

parent structure selection neutralization rules standardization recipes

Session 4

Fee: Rs 18800

Mini Capstone: Representation Ready Library

From raw structures to curated library

Theory + Practical

Apply identifier generation and standardization workflow

SMILES and InChI export SDF cleaning basic sanity checks

Deliverables: curated SDF, SMILES list and reproducible notebook

SDF/SMI CSV metadata notebook and environment file

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Cheminformatics Foundations & Molecular Representations Training | SMILES, InChI, Structure Standardization

Cheminformatics Foundations & Molecular Representations — Hands-on