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aizynthfinder

A tool for retrosynthetic planning

alphafold

Open source code for AlphaFold.

ampl

The ATOM Modeling PipeLine (AMPL) is an open-source, modular, extensible software pipeline for building and sharing models to advance in silico drug discovery.

automated-framework-for-qsar-model-building

bat.py

The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy calculations on protein-ligand systems, compatible with the AMBER20 and OpenMM 7 simulation packages.

casp-and-dataset-performance

Source code and documentation of a computer assisted synthesis planning (CASP) tool used for the analysis of reaction datasets.

chemfinger

chemflow_py

Computational toolbox for virtual High Throughput Screening

chemformer

chemical_vae

Code for 10.1021/acscentsci.7b00572, now running on Keras 2.0 and Tensorflow

chemprop

Message Passing Neural Networks for Molecule Property Prediction

chemspaceal

ChemSpaceAL: An Efficient Active Learning Methodology Applied to Protein-Specific Molecular Generation

classification_wk1

classification_wk2

classification_wk2_2

classification_wk3

classification_wk3_2

classification_wk4

classification_wk5

classification_wk7

cluster_wk2_1

cluster_wk2_2

cluster_wk3_0

cluster_wk3_1

cluster_wk4_1

cluster_wk6

cluster_wk6_2

code_practice

ctva

decimer-image-segmentation

https://decimer.ai