Question 1

How do I install rdchiral with the fast C++ version?

Accepted Answer

Install the C++ version using 'conda install -c conda-forge -c ljn917 rdchiral_cpp'. This requires Anaconda and provides the performance boost, but note the additional setup complexity.

Question 2

What's the difference between rdchiral and RDKit's RunReactants?

Accepted Answer

RDChiral is a wrapper that improves stereochemistry handling in reactions, fixing limitations in RDKit's native function. It's designed as a drop-in replacement for more accurate chiral predictions.

Question 3

Can I use rdchiral without stereochemistry in reactions?

Accepted Answer

Yes, rdchiral works for all reactions, but its primary value is in stereochemistry-aware simulations. For non-stereo reactions, RDKit's RunReactants might be sufficient and simpler.

Question 4

Is rdchiral compatible with the latest RDKit versions?

Accepted Answer

RDChiral requires RDKit version >= 2019 and should be compatible with newer versions, but always check the GitHub repository for updates or reported issues with specific RDKit releases.

Question 5

How to use rdchiral for batch processing of multiple reactions?

Accepted Answer

You can loop over reactions in Python using rdchiral.main.rdchiralRunReactants. For better performance with large batches, switch to the C++ version and optimize your code for parallel processing.

Question 6

RDChiral or other stereochemistry tools: which is better?

Accepted Answer

RDChiral is best for RDKit-based workflows due to its seamless integration and tested accuracy. For other libraries like Open Babel, you'd need different tools, as RDChiral is RDKit-specific.

RDchiral

What is RDchiral?

Overview

Use Cases

Best For

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Pros & Cons

Pros

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Frequently Asked Questions