Getting started

Introduction

The Calculators and Predictors AWS Marketplace product is a software as a service (SaaS) to execute a wide range of chemical calculations based on input structures. These calculated properties are fundamental in multiple chemical workflows. The high-quality Chemaxon calculations are successfully utilized in:

• Analytical chemistry
• Synthetic chemistry
• Novel compound discovery, especially in drug discovery and design
• Data analysis, exploration of structure-activity relationships
• General chemistry
• Education

The calculations include for example:

• Elemental analyses: mass, exact mass, formula, composition
• Physicochemical properties: lipophilicity (logP, logD), protonation (pKa, microspecies distribution, isoelectric point), solubility, CNS-MPO score
• Tautomers: tautomer distribution, major tautomer, canonical tautomer
• Structural descriptors and topology analysis: polar surface area, ring counts, graph indices, etc.
• hERG ion channel inhibition

Key benefits

• High performance: typical response time is <50 ms per compound, backed stable serverless AWS services. Auto-scaling is configured to ensure stable response times regardless of the load.
• Secure, stateless service. Based on the penetration test no security vulnerabilities were identified, the service was found to be stateless, the molecules sent for calculations were only stored in memory and sensitive information was not stored or logged in any form.
• Chemaxon software development processes conform to the Information Security Management System standard: ISO/IEC 27001:2013.
• PrivateLink option to avoid transmitting sensitive data over the public Internet.
• Simple and cost-effective subscription management and automated payment via AWS Marketplace.
• Pay-per-use, select the calculation type flexible and pay only for the calculated values.
• Seamless integration from different programming languages by providing Chemaxon's JChem Microservices REST API interface as a service.

Prerequisites

There is only one requirement to start using Chemaxon Calculators and Predictors, you need to have an AWS account, with the right permissions to manage AWS Marketplace Subscriptions.
General documentation and video on buying products on AWS Marketplace.

Subscription workflow

Get access to the service via 4 quick steps only!

1) Locate the product

Search for "Chemaxon" and select Calculators and Predictors.

2) Select

Click "Continue to subscribe".

3) Start Subscription

The Calculators and Predictors is a pay per use software as a service, starting the subscription is free of charge. Click "Subscribe".

AWS MarketPlace registers your subscription and redirects you to a temporary page to get your API key. You will be notified about the redirection, click "Set Up Your Account" to continue.

4) Save your API key

Save your API key and store it safely!

You are all set!

The API key is shortly activated. When active, you can start using the service as described in the Developer's guide.

Next steps

• For detailed technical information, see Developer's guide.
• For more information on costs, see Pricing.