Python Molecular-structures Resources

Automatic Differentiation Multipole Moment Molecular Forcefield Performance notes On a single gpu, using waterbox_31ang.pdb example from MPIDplugin wh

WTW-Dataset This is an official implementation for the WTW Dataset in "Parsing Table Structures in the Wild " on ICCV 2021. Here, you can download the

MolEncoder Molecular AutoEncoder in PyTorch Install $ git clone https://github.com/cxhernandez/molencoder.git && cd molencoder $ python setup.py insta

README.md shall be finished soon. WSSGG 0 Overview 1 Installation 1.1 Faster-RCNN 1.2 Language Parser 1.3 GloVe Embeddings 2 Settings 2.1 VG-GT-Graph

DockStream Description DockStream is a docking wrapper providing access to a collection of ligand embedders and docking backends. Docking execution an

Auto-Complete Google Project In this project there is an implementation for one feature of Google's search engines - AutoComplete. Autocomplete, or wo

JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design This repository contains code for the paper: JA

pydsinternals - Directory Services Internals Library A Python native library containing necessary classes, functions and structures to interact with W

Evidential Deep Learning for Guided Molecular Property Prediction and Discovery Ava Soleimany*, Alexander Amini*, Samuel Goldman*, Daniela Rus, Sangee

Accelerating Antimicrobial Discovery with Controllable Deep Generative Models and Molecular Dynamics This work will be published in Nature Biomedical

Squidpy is a tool for the analysis and visualization of spatial molecular data. It builds on top of scanpy and anndata, from which it inherits modularity and scalability. It provides analysis tools that leverages the spatial coordinates of the data, as well as tissue images if available.

Part of the 9th place solution for the Bristol-Myers Squibb – Molecular Translation challenge translating images containing chemical structures into I

Meerkat makes it easier for ML practitioners to interact with high-dimensional, multi-modal data. It provides simple abstractions for data inspection, model evaluation and model training supported by efficient and robust IO under the hood.

[PDF] | [Slides] The official implementation of Learning Gradient Fields for Molecular Conformation Generation (ICML 2021 Long talk) Installation Inst

MolRep: A Deep Representation Learning Library for Molecular Property Prediction Summary MolRep is a Python package for fairly measuring algorithmic p

The MDAkit for membrane curvature analysis is part of the Google Summer of Code program and it is linked to a Code of Conduct.

BMS-Molecular-Translation Introduction This is a pipeline for Bristol-Myers Squibb – Molecular Translation by Vadim Timakin and Maksim Zhdanov. We got

A Curated Collection of Awesome Python Scripts that will make you go wow. This repository will help you in getting those green squares. Hop in and enjoy the journey of open source. 🚀

pyprobables is a pure-python library for probabilistic data structures. The goal is to provide the developer with a pure-python implementation of common probabilistic data-structures to use in their work.

SkipGNN: Predicting Molecular Interactions with Skip-Graph Networks Molecular interaction networks are powerful resources for the discovery. While dee

Algo Drills A command line tool for memorizing algorithms in Python by typing them. In alpha and things will change. How it works Type out an algorith

Few-shot Graph Learning for Molecular Property Prediction Introduction This is the source code and dataset for the following paper: Few-shot Graph Lea

monolish is a linear equation solver library that monolithically fuses variable data type, matrix structures, matrix data format, vendor specific data transfer APIs, and vendor specific numerical algebra libraries.

Boltons boltons should be builtins. Boltons is a set of over 230 BSD-licensed, pure-Python utilities in the same spirit as — and yet conspicuously mis

Data Structures and Algorithms Python INDEX 1. Resources - Books Data Structures - Reema Thareja competitiveCoding Big-O Cheat Sheet DAA Syllabus Inte

datatable This is a Python package for manipulating 2-dimensional tabular data structures (aka data frames). It is close in spirit to pandas or SFrame

fuck-coding-interviews This repository is created by an awkward programmer who always struggles with coding problems on LeetCode, even with some Easy

Algorithms and Data Structures (ands) Introduction This project was created for personal use mostly while studying for an exam (starting in the month

Algorithms in Python Implementations of a few algorithms and datastructures for fun and profit! Completed Karatsuba Multiplication Basic Sorting Rabin

Algo-Phantom-Backend 💻 Algo-Phantoms-Backend is an Application that provides pathways and quizzes along with a code editor to help you towards your D

Boltons boltons should be builtins. Boltons is a set of over 230 BSD-licensed, pure-Python utilities in the same spirit as — and yet conspicuously mis

Differentiable molecular simulation of proteins with a coarse-grained potential This repository contains the learned potential, simulation scripts and

This is a Pytorch implementation of the paper: Self-Supervised Graph Transformer on Large-Scale Molecular Data.

Schematics Python Data Structures for Humans™. About Project documentation: https://schematics.readthedocs.io/en/latest/ Schematics is a Python librar

Best-of Python 🏆 A ranked list of awesome Python open-source libraries & tools. Updated weekly. This curated list contains 230 awesome open-source pr

Data Structure and Algorithms with Python This repository is related to the Arabic tutorial here, within the tutorial we discuss the common data struc

Boltons boltons should be builtins. Boltons is a set of over 230 BSD-licensed, pure-Python utilities in the same spirit as — and yet conspicuously mis

Pythonic Data Structures and Algorithms Minimal and clean example implementations of data structures and algorithms in Python 3. Contributing Thanks f