Pinned Repositories
atomsk
Atomsk: a tool for manipulating and converting atomic data files -
ball
The Biochemical Algorithms Library
charmm-conformation
A set of scripts to perform a conformation search using replica-exchange MD features of the CHARMM molecular modeling code.
chemfiles
Efficient Chemistry IO library
chemkit
A C++ library for molecular modelling, cheminformatics and molecular visualization.
EasyPyMOL
Script to facilitate the making of horizontal scripts
excel-cdk
Enable chemical informatics functionality in MS Excel spreadsheets
GMHjit
a jit complier for GMH(GrassMudHorse Language) 草泥马语言JIT编译器
mdtraj
A modern, open library for the analysis of molecular dynamics trajectories
pdbtools
A set of tools for manipulating and doing calculations on wwPDB macromolecule structure files
greatlse's Repositories
greatlse/atomsk
Atomsk: a tool for manipulating and converting atomic data files -
greatlse/excel-cdk
Enable chemical informatics functionality in MS Excel spreadsheets
greatlse/plp-semantic-ui
Build beautiful interactive web reports and web apps.
greatlse/rdkit-scripts
greatlse/aizynthfinder
A tool for retrosynthetic planning
greatlse/biskit
A Python platform for Structural Bioinformatics
greatlse/chainer-chemistry
Chainer Chemistry: A Library for Deep Learning in Biology and Chemistry
greatlse/Chemistry.NET
greatlse/chemopy
Cloned from the chemopy google project
greatlse/chemprop
Message Passing Neural Networks for Molecule Property Prediction
greatlse/DECIMER
Deep Learning for Chemical Image Recognition (DECIMER)
greatlse/duck
Dynamic Undocking
greatlse/e3fp
3D molecular fingerprints
greatlse/homebrew-cheminformatics
Cheminformatics formulae for the Homebrew package manager
greatlse/ipython_notebooks
examples of statistical methods and data analysis in python
greatlse/LillyMol
LillyMol Public Code
greatlse/molpher-lib
C++/Python Library for Systematic Chemical Space Exploration
greatlse/ochem_predict_nn
greatlse/oddt
Open Drug Discovery Toolkit
greatlse/pipelines
Containerised components for cheminformatics and computational chemistry
greatlse/pipelines-utils
Common utilities for all pipeline projects
greatlse/py4chemoinformatics
Python for chemoinformatics
greatlse/rdkit_java
RDKit with Java bindings
greatlse/Reaction_condition_recommendation
greatlse/ReactionDecoder
Reaction Decoder Tool (RDT)
greatlse/SECSE
Systemic Evolutionary Chemical Space Exploration for Drug Discovery
greatlse/SMILESbasedSimilarityKernels
greatlse/think-in-java
Thinking in Java (Java 编程**)
greatlse/TURTLE
GAMESS/TURTLE code
greatlse/WebSiteUseful
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