masterwhook Goto Github PK

reinvent-scaffold-decorator

A SMILES-based encoder-decoder architecture for molecular scaffold decoration

reinvent4

AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.

resp2

respite_mpp

rfscorevs

RF-Score-VS - Random forest based protein-ligand scoring function for Virtual Screening

rid-kit

Reinforced dynamics

rjt-rl

RJT-RL: De novo molecular design using a Reversible Junction Tree and Reinforcement Learning

rldock

rmsd

Calculate Root-mean-square deviation (RMSD) of two molecules, using rotation, in xyz or pdb format

rosenet

rosettaconstraintgenerate

rosettafold-all-atom

rosettafold2

rxdock

RxDock is a fork of rDock. Note: the latest code is under development. Please do git checkout patched-rdock after clone if you want patched rDock. [IMPORTANT NOTE: pull requests should be posted on GitLab, this is a read-only source code mirror]

sbmolgen

scaffold_hopping_whales

Code to perform scaffold hopping and virtual screening using WHALES descriptors.

scaffold_network_generator

Scaffold Network Generator

scaffoldgraph

ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold networks and scaffold trees.

schrodinger-script

Some scripts to run Schrödinger jobs on HPC or localhost.

scihub.py

Python API and command-line tool for Sci-Hub

scoop

A command-line installer for Windows.

scripts

Personal Script Library- These scripts are subject to change and breakage, early and often.

scscore

shellcheck

ShellCheck, a static analysis tool for shell scripts

similaritysearch

smiles-corrector

smiles-enumeration

SMILES enumeration for QSAR modelling using LSTM recurrent neural networks

smiles2vec

Proof of the concept implementation of smiles2vec paper

smilesdrawer

A small, highly performant JavaScript component for parsing and drawing SMILES strings. Released under the MIT license.

smina