Cheminformatics Pipeline Automation & Reproducibility — Hands-on

Build production-grade cheminformatics pipelines for QSAR/ADMET, docking, and virtual screening that are automated, reproducible, and auditable. You will orchestrate workflows using Snakemake/Nextflow, containerize tools with Docker/Singularity, track data & models via Git/DVC, and publish FAIR, re-runnable reports with provenance and CI checks.

Cheminformatics Pipeline Automation & Reproducibility

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Session Index

Session 1 — Workflow Orchestration Session 2 — Containers & Environments Session 3 — Versioning, CI & FAIR Provenance Session 4 — Mini Capstone: One-Click Run

Session 1

Fee: Rs 19800

Workflow Orchestration: Snakemake / Nextflow

DAG thinking & rule design

inputs/outputs & wildcards resources & checkpoints caching & resumability

Cheminformatics tasks as stages

standardize → featurize → model dock → rescore → rank report & archive

Parallelism & executors

local/HPC/cloud runners job arrays & retries cost-aware scheduling

Session 2

Fee: Rs 22800

Containers, Environments & Parameter Sweeps

Portable environments

Docker/Singularity images conda/mamba + lockfiles GPU runtime notes

Parameterization at scale

grid/random/bayes sweeps config files & templating artifact naming & hashing

Operational concerns

logging & metrics quotas & storage hygiene alerts & failure hooks

Session 3

Fee: Rs 25800

Data/Model Versioning, CI & FAIR Provenance

Git/DVC best practices

data/model remotes params.yaml & metrics.json reproducible seeds

CI pipelines & tests

lint/unit/smoke tests container build checks artifact promotion

FAIR & provenance

metadata/data cards lineage graphs immutable archives

Session 4

Fee: Rs 29800

Mini Capstone: One-Click QSAR/VS Run

Assemble an end-to-end pipeline (std → featurize → model/dock → report)

Theory + Practical

Re-runs & parameterized batches

configs & sweeps CI-triggered builds artifact registry

Deliverables

pipeline repo (Git/DVC) container image run report (HTML/PDF)

PDF

Cheminformatics Pipeline Automation & Reproducibility | Snakemake/Nextflow, Docker, Git/DVC, CI

Cheminformatics Pipeline Automation & Reproducibility — Hands-on