CHEM-INFINITY Universal Molecular Generator
Dr. Nitin Sapre · Chem-Infinity · Computational Chemist

CHEM-∞

The Universal Molecular Generator

"Where Chemistry Meets Infinite Possibilities"

Bury the Worries of Drawing the Molecules. Why to Draw, When You can Generate with CHEM-∞; Molecular Generator. Generates MOL, SDF (with InChI + InChIKey), PNG images and SMILES database (CSV) Files

SMILES:
CC(C)CC(=O)OC(C)C

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No credit card required for the free trial.

Generates MOL · SDF (InChI + InChIKey) · PNG · CSV — ready for docking & virtual screening

10⁶+Structures per run
40+Functional groups
5Export formats
100%Valence-valid output
InChIKeyTagged by default
Multi-CoreParallel generation
0Hand-drawn structures
10⁶+Structures per run
40+Functional groups
5Export formats
100%Valence-valid output
InChIKeyTagged by default
Multi-CoreParallel generation
0Hand-drawn structures
What CHEM-∞ Delivers

Build Your Chemical Database.
Never Draw a Structure Again.

CHEM-∞ combinatorially enumerates every chemically valid isomer for your chosen parameters — ring systems, functional groups, unsaturations — and exports a docking-ready library in seconds.

⚗️

Exhaustive Enumeration

Every valid isomer for your carbon count, ring specification, and functional group selection — not a sample, every structure the valence rules permit.

🔗

40+ Functional Groups

Alcohols, carboxylic acids, amines (primary/secondary/tertiary), cyclic and acyclic anhydrides, azides, S-chain sulfur types, imines, amides, halogens and more — combinable in any valid combination.

💾

5-Format Export

MOL, SDF (with InChI + InChIKey embedded), canonical SMILES CSV, and PNG structure images — all named, numbered, and organised by ring-size subdirectory.

🔑

InChIKey by Default

Every generated structure is automatically assigned an InChI and InChIKey — the universal identifiers needed for database deposition, registry lookup, and deduplication across screening sets.

⚡

Multi-Core Parallel Processing

Generation scales across all available CPU cores using parallel batch processing — large libraries that would take hours to draw manually are enumerated and exported in minutes.

🛡️

Valency-Enforced Output

A built-in valency checker rejects chemically impossible parameter combinations before generation begins. Every structure in the output satisfies standard chemical valence rules.

output / C6_R1_SecAmine.csv — first 6 rows
# No. · Formula · SMILES · InChI · InChIKey · FG · ID
1 C6H13N C1CCCCN1 InChIKey:HJPCQUIJKDLVAC
2 C6H13N CC1CCCNC1 InChIKey:NPPBUCKVQDFVFP
3 C6H13N C1CN(CC)CC1 InChIKey:RWRDLPDLKQPQOW
4 C6H13N C(C)NCC=CC InChIKey:GTFGTSPKPLUQTB
5 C6H13N CC(NC)CC(C)=C InChIKey:SDWGBHPRQDAHQX
··· +0 more structures ···
Generation complete. MOL + SDF + PNG + CSV written.
Generated Output

Every Structure. Named, Tagged,
Export-Ready.

CHEM-∞ doesn't just list SMILES strings. Every structure is named with a systematic unique ID encoding its formula, unsaturation pattern, ring type, and functional group count — then written to four separate file formats simultaneously, with InChIKey embedded in the SDF for seamless registry lookup.

Output is organised into ring-size subdirectories automatically. Drop the SDF directly into AutoDock, Glide, or any docking platform and run.

.mol.sdf.png.csvInChIInChIKeySMILESAutoDock-readyGlide-ready
How It Works

From Parameters to
Docking Library in Four Steps.

No programming required. No manual drawing. Set your chemical constraints and the platform handles the rest.

01

Set Parameters

Specify carbon count (0–20), number of rings, double/triple bonds, and select functional groups from 40+ options. The valency checker validates as you type.

02

Generate Structures

CHEM-∞ enumerates every chemically valid isomer using combinatorial graph algorithms across all available CPU cores.

03

Deduplicate & Name

Canonical SMILES and InChIKey-based deduplication removes duplicates. Each structure receives a systematic unique name encoding its chemical identity.

04

Export & Screen

Download MOL, SDF, PNG, and CSV files. Load the SDF into your docking platform and begin virtual screening immediately.

Subscription Plans

Choose the Right Plan for
Your Research Scale.

All plans include InChIKey tagging, multi-format export, and valency enforcement. No credit card required for the free trial.

Micro

For Students & Learners

$12
/1000 Molecules

Perfect for learning and small projects.

  • Up to 3 generation runs / day
  • Max 5,000 structures per run
  • All export formats (MOL/SDF/PNG/CSV)
  • InChIKey tagging
  • Community support

Small

For Researchers & Students

$40
/5000 molecules

For individual academic researchers.

  • Up to 5 generation runs / day
  • Max 10,000 structures per run
  • All export formats (MOL/SDF/PNG/CSV)
  • InChIKey tagging
  • Email support
POPULAR

Medium

For Drug Discovery Teams

$150
/25,000 Molecules

For drug discovery & commercial teams.

  • Up to 10 runs / day
  • Up to 500,000 structures / run
  • All export formats (MOL/SDF/PNG/CSV)
  • InChI + InChIKey + SMILES
  • Priority email support

Large

For Small Companies

$450
/100,000 molecules

For small biotech & pharma companies.

  • Up to 25 runs / day
  • Up to 1M structures / run
  • All export formats (MOL/SDF/PNG/CSV)
  • 3 team seats included
  • Priority support

XL

For Medium Companies

$1500
/500,000 molecules

For medium biotech & pharma companies.

  • Up to 50 runs / day
  • Up to 1M structures / run
  • All export formats (MOL/SDF/PNG/CSV)
  • Priority support
ENTERPRISE

PRO Plan

For Large Institutions

$5,000
/ 2.5M molecules

For big pharma & large research institutions requiring dedicated performance and full enterprise capabilities.

  • Unlimited generation runs & 2.5M structures / run
  • All export formats (MOL / SDF / PNG / CSV)
  • Dedicated API & Custom Integrations
  • Dedicated Account Manager & 24/7 SLA Support

All billings at checkout. All subscriptions are non-refundable per our .