Trending repositories for topic cheminformatics
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
Atomsk: A Tool For Manipulating And Converting Atomic Data Files -
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
Atomsk: A Tool For Manipulating And Converting Atomic Data Files -
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
A lightweight python-only library for reading and writing SMILES strings
A curated list of resources for machine learning for small-molecule drug discovery
Atomsk: A Tool For Manipulating And Converting Atomic Data Files -
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
A lightweight python-only library for reading and writing SMILES strings
A curated list of resources for machine learning for small-molecule drug discovery
Atomsk: A Tool For Manipulating And Converting Atomic Data Files -
Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
Therapeutics Commons: Artificial Intelligence Foundation for Therapeutic Science
A lightweight python-only library for reading and writing SMILES strings
Interaction Fingerprints for protein-ligand complexes and more
A curated list of Cheminformatics libraries and software.
Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
Universal cheminformatics toolkit, utilities and database search tools
Atomsk: A Tool For Manipulating And Converting Atomic Data Files -
Python package for graph neural networks in chemistry and biology
A collection of resources for Deep Learning in Python for Life Sciences (with focus on biotech and pharma).
A Cuda/Thrust implementation of fingerprint similarity searching
Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse
A curated list of resources for machine learning for small-molecule drug discovery
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
A lightweight python-only library for reading and writing SMILES strings
A collection of resources for Deep Learning in Python for Life Sciences (with focus on biotech and pharma).
A Cuda/Thrust implementation of fingerprint similarity searching
SELFormer: Molecular Representation Learning via SELFIES Language Models
A tool for creating Quantitative Structure Property Relationship (QSPR) models.
A python module for manipulating cartesian and internal coordinates.
Atomsk: A Tool For Manipulating And Converting Atomic Data Files -
Interaction Fingerprints for protein-ligand complexes and more
Universal cheminformatics toolkit, utilities and database search tools
A curated list of online chemical engineering education resources
Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse
A curated list of resources for machine learning for small-molecule drug discovery
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
A curated list of online chemical engineering education resources
Multi-target de novo molecular generator conditioned on AlphaFold's latent protein embeddings.
Searching for structural similarities across billions of molecules in milliseconds
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
Therapeutics Commons: Artificial Intelligence Foundation for Therapeutic Science
Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)
A curated list of Cheminformatics libraries and software.
Python package for graph neural networks in chemistry and biology
A curated list of online chemical engineering education resources
Interaction Fingerprints for protein-ligand complexes and more
Pytorch Repo for DeepGCNs (ICCV'2019 Oral, TPAMI'2021), DeeperGCN (arXiv'2020) and GNN1000(ICML'2021): https://www.deepgcns.org
Original implementation of the paper "SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery" by Shion Honda et al.
Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse
A collection of Jupyter Notebooks that are designed to teach life science students about deep learning.
A tool for creating Quantitative Structure Property Relationship (QSPR) models.
Multi-target de novo molecular generator conditioned on AlphaFold's latent protein embeddings.
Chemistry support for Obsidian. Rendering SMILES strings into chemistry structures.
SELFormer: Molecular Representation Learning via SELFIES Language Models
Graph neural networks for molecular machine learning. Implemented and compatible with TensorFlow and Keras.
Downloads USPTO patents and finds molecules related to keyword queries
Code for the paper Enhancing Activity Prediction Models in Drug Discovery with the Ability to Understand Human Language
Experimental design and (multi-objective) bayesian optimization.
A collection of Jupyter Notebooks that are designed to teach life science students about deep learning.
A powerful cheminformatics and molecule rendering toolbelt for JavaScript, powered by RDKit .
Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse
A collection of resources for Deep Learning in Python for Life Sciences (with focus on biotech and pharma).
Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and command lines, including: 1) RDKit- and CREST-based conformer generat...
Interaction Fingerprints for protein-ligand complexes and more
A curated list of resources for machine learning for small-molecule drug discovery