chemphy Goto Github PK

rfscorevs_binary

RF-Score-VS binary

rmg-py

Python version of the amazing Reaction Mechanism Generator (RMG).

rxn-ebm

Energy-based modeling of chemical reactions

rxno

Name Reaction Ontology

sampl7

Challenge details, inputs, and (eventually) results for the SAMPL7 series of challenges

selfpad

The official implementation of "Improving Antibody Humanness Prediction using Patent Data".

show_contacts

PyMOL Plugin for displaying polar contacts

similaritylab

SimilarityLab; a website for running molecular similarity and target prediction.

sklearn-porter

Transpile trained scikit-learn models to C, Java, JavaScript and others.

smi2sdf3d

3D diverse conformers generation using rdkit

smiles-enumeration

SMILES enumeration for QSAR modelling using LSTM recurrent neural networks

solubility

stapep_package

stapler

A Motif Hash Based Method for Matching Crosslinkers into Peptides and Proteins

stk

A Python 3 library for building, manipulating, optimizing and designing molecules.

stk-vis

A cross-platform application for visualization of molecular databases.

structure-based_docking

Scripts to do docking, single virtual screening, and etc.

superatoms

Public repository of chemistry aliases (aka "superatom") and SMILES expansions

teaching_tmp

teaching tmp

teachopencadd

TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data

toxflow

R code for toxFlow application

ugm_2017

2017 RDKit UGM

usearch-molecules

Searching for structural similarities across billions of molecules in milliseconds

vernalis-knime-nodes

This repository is the source code for the Vernalis KNIME community contribution.

vinaxb

AutoDock VinaXB: implementation of XBSF, new empirical halogen bond scoring function, into AutoDock Vina

voila

From Jupyter notebooks to standalone web applications and dashboards

voronota

Voronota is a software tool for analyzing three-dimensional structures of biological macromolecules using the Voronoi diagram of atomic balls.

whales_descriptors

python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors

xcurator

Semi-Structured Data to Linked Data

zeobuilder

Zeobuilder is an extensible GUI-toolkit for molecular model construction.