Code

2022

2021

6. "kraken"

E. Peters et al.

Code to compute electronic and steric features to create a database of ligands and their properties.

GitHub repository, 2021.

https://github.com/aspuru-guzik-group/kraken

5. "JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design"

A. Nigam et al.

Code for the paper "JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design".

GitHub repository, 2021.

https://github.com/aspuru-guzik-group/JANUS

2020

4. "STONED-SELFIES"

A. Nigam

This repository contains code for the paper: "Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discovery (STONED) Algorithm for Molecules using SELFIES".

GitHub repository, 2020.

https://github.com/aspuru-guzik-group/stoned-selfies

2019

3. "LDP"

R. Pollice

Python 3 scripts to compute London dispersion potential maps and P_int values of molecules and functional groups.

GitLab repository, 2019.

https://gitlab.com/robpollice/ldp

2. "tagit"

R. Pollice

Scripts to investigate van der Waals (vdW) complexes of analyte molecules with small gas molecules.

GitLab repository, 2019.

https://gitlab.com/robpollice/tagit

1. "SELFIES"

M. Krenn et al.

Robust representation of semantically constrained graphs, in particular for molecules in chemistry.

GitHub repository, 2019.

https://github.com/aspuru-guzik-group/selfies