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ss

Secondary-structure prediction software, SecNet and Set2018 data set (training, validation and Test2018 testing sets)

standardiser

Molecular standardisation tool

standardizer

almost mirror of https://github.com/flatkinson/standardiser

stochastic-threshold-model-trees

A tree-based ensemble method for dealing with extrapolation.

string_starts_with_bench

some bench for batteries

strip-it

backup of silicos-it's strip-it-1.0.2

stripper

Extract core scaffolds from molecules

superfibonacci

surfmap

surge

A Fast Chemical Graph Generator

svmwrap

Wrapper on top of libsvm-tools

syba

Synthetic Bayesian Classification

synthi

Open-source tool for synthons-based library design.

tangram

:black_square_button::atom_symbol: A collection of molecular modelling tools for UCSF Chimera

tangram_plipgui

Depict protein-ligand interactions, as calculated with PLIP, in UCSF Chimera

tdc

Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development

teachopencadd

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

teachopencadd-bindingsitedetection

TeachOpenCADD talktorial on binding site detection

tevang-tutorials

Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.

thundergbm

ThunderGBM: Fast GBDTs and Random Forests on GPUs

thundersvm

ThunderSVM: A Fast SVM Library on GPUs and CPUs

tinker

Tinker: Software Tools for Molecular Design

tinker-hp

Tinker-HP: High-Performance Massively Parallel Evolution of Tinker on CPUs & GPUs

tinker9

Tinker9: Next Generation of Tinker with GPU Support

tora3d

this is official implement of Tora3D

torchani

Accurate Neural Network Potential on PyTorch

torsiflex

A program for the conformational search in flexible acyclic molecules

torsional-diffusion

Implementation of Torsional Diffusion for Molecular Conformer Generation

toulbar2

Exact optimization for cost function networks and additive graphical models

towhee-mirror

mirror of https://svn.code.sf.net/p/towhee/code