phenylazide's repositories
3D-MIL-QSAR
Python source code for 3D/MI/QSAR models
biovec
A new approach for representing biological sequences
chainer-chemistry
Chainer Chemistry: A Library for Deep Learning in Biology and Chemistry
chembl_beaker
RDKit and OSRA in the Bottle on Tornado
CoreMS
CoreMS is a comprehensive mass spectrometry framework for software development and data analysis of small molecules
deep-molecular-optimization
Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer
DeepPurpose
A Drug-Target Interaction Prediction Toolkit with State-of-the-Art Deep Learning Methods and its Applications in Drug Repurposing and Virtual Screening
DeepResolution
Deep-Learning-Based Multivariate Curve Resolution
dgl
Python package built to ease deep learning on graph, on top of existing DL frameworks.
dgl-lifesci
Python package for graph neural networks in chemistry and biology
DLEAMSE
A Deep LEArning-based Mass Spectra Embedder for spectral similarity scoring
dna2vec
dna2vec: Consistent vector representations of variable-length k-mers
FMAP_v1
Codes to use funnel-metadynamics and funnel metadynamics automated protocol
Fragmenstein
Scaffold hopping between bound compounds by stitching them together like a reanimated corpse.
gatnn-vs
Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning
lipophilicity-prediction
Code for "Lipophilicity Prediction with Multitask Learning and Molecular Substructures Representation" paper. Machine Learning for Molecules Workshop @ NeurIPS 2020
OptiMol
Optimization of binding affinities in chemical space for drug discovery
ord-schema
Schema for the Open Reaction Database
PyBioMed
machine learning, molecular descriptor
PyRosetta.notebooks
Jupyter Notebooks for learning the PyRosetta platform for biomolecular structure prediction and design
RoseTTAFold
This package contains deep learning models and related scripts for RoseTTAFold
rxn_yields
Code complementing our manuscript on the prediction of chemical reaction yields (http://dx.doi.org/10.26434/chemrxiv.12758474)
selfies
Robust representation of semantically constrained graphs, in particular for molecules in chemistry
TeachOpenCADD
TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data
xtb
Semiempirical Extended Tight-Binding Program Package
yellowbrick
Visual analysis and diagnostic tools to facilitate machine learning model selection.