164 Repositories
Python chemical-structure Libraries
Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting file formats and analyzing the results.
Molecular Docking integrated in Jupyter Notebooks Description | Citation | Installation | Examples | Limitations | License Table of content Descriptio
Extracting Tables from Document Images using a Multi-stage Pipeline for Table Detection and Table Structure Recognition:
Multi-Type-TD-TSR Check it out on Source Code of our Paper: Multi-Type-TD-TSR Extracting Tables from Document Images using a Multi-stage Pipeline for
A chemical analysis of lipophilicities & molecule drawings including ML
A chemical analysis of lipophilicity & molecule drawings including a bit of ML analysis. This is a simple project that includes two Jupyter files (one
An excellent hash algorithm combining classical sponge structure and RNN.
SHA-RNN Recurrent Neural Network with Chaotic System for Hash Functions Anonymous Authors [摘要] 在这次作业中我们提出了一种新的 Hash Function —— SHA-RNN。其以海绵结构为基础,融合了混
Incremental Transformer Structure Enhanced Image Inpainting with Masking Positional Encoding (CVPR2022)
Incremental Transformer Structure Enhanced Image Inpainting with Masking Positional Encoding by Qiaole Dong*, Chenjie Cao*, Yanwei Fu Paper and Supple
Python code to control laboratory hardware and perform Bayesian reaction optimization on the MIT Make-It system for chemical synthesis
Description This repository contains code accompanying the following paper on the Make-It robotic flow chemistry platform developed by the Jensen Rese
Contains the code and data for our #ICSE2022 paper titled as "CodeFill: Multi-token Code Completion by Jointly Learning from Structure and Naming Sequences"
CodeFill This repository contains the code for our paper titled as "CodeFill: Multi-token Code Completion by Jointly Learning from Structure and Namin
Make your first PR. A beginner friendly repository made specifically for open source beginners. Add any program under any language (it can be anything from a simple program to a complex data structure algorithm). Happy coding...
Hacktober Fest 2021 Upload Different Types of Programs in any Language Use this project to make your first contribution to an open source project on G
Official codebase for ICLR oral paper Unsupervised Vision-Language Grammar Induction with Shared Structure Modeling
CLIORA This is the official codebase for ICLR oral paper: Unsupervised Vision-Language Grammar Induction with Shared Structure Modeling. We introduce
Addon and nodes for working with structural biology and molecular data in Blender.
Molecular Nodes 🧬 🔬 💻 Buy Me a Coffee to Keep Development Going! Join a Community of Blender SciVis People! What is Molecular Nodes? Molecular Node
EquiBind: Geometric Deep Learning for Drug Binding Structure Prediction
EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein
ViViT: Curvature access through the generalized Gauss-Newton's low-rank structure
ViViT is a collection of numerical tricks to efficiently access curvature from the generalized Gauss-Newton (GGN) matrix based on its low-rank structure. Provided functionality includes computing
Flask Application Structure with MongoDB
This application aims to serve as a template for APIs that intend to use mongoengine and flask-restx
Event queue (Equeue) dialect is an MLIR Dialect that models concurrent devices in terms of control and structure.
Event Queue Dialect Event queue (Equeue) dialect is an MLIR Dialect that models concurrent devices in terms of control and structure. Motivation The m
IADS 2021-22 Algorithm and Data structure collection
A collection of algorithms and datastructures introduced during UoE's Introduction to Datastructures and Algorithms class.
OneDriveExplorer - A command line and GUI based application for reconstructing the folder structure of OneDrive from the UserCid.dat file
OneDriveExplorer - A command line and GUI based application for reconstructing the folder structure of OneDrive from the UserCid.dat file
Recovering Brain Structure Network Using Functional Connectivity
Recovering-Brain-Structure-Network-Using-Functional-Connectivity Framework: Papers: This repository provides a PyTorch implementation of the models ad
According to the received excel file (.xlsx,.xlsm,.xltx,.xltm), it converts to word format with a given table structure and formatting
According to the received excel file (.xlsx,.xlsm,.xltx,.xltm), it converts to word format with a given table structure and formatting
UFDR2DIR - A script to convert a Cellebrite UFDR to the original file structure
UFDR2DIR A script to convert a Cellebrite UFDR to it's original file and directo
Drslmarkov - Distributionally Robust Structure Learning for Discrete Pairwise Markov Networks
Distributionally Robust Structure Learning for Discrete Pairwise Markov Networks
SatelliteSfM - A library for solving the satellite structure from motion problem
Satellite Structure from Motion Maintained by Kai Zhang. Overview This is a libr
A data structure that extends pyspark.sql.DataFrame with metadata information.
MetaFrame A data structure that extends pyspark.sql.DataFrame with metadata info
RefineGNN - Iterative refinement graph neural network for antibody sequence-structure co-design (RefineGNN)
Iterative refinement graph neural network for antibody sequence-structure co-des
A scrapy pipeline that provides an easy way to store files and images using various folder structures.
scrapy-folder-tree This is a scrapy pipeline that provides an easy way to store files and images using various folder structures. Supported folder str
OntoProtein: Protein Pretraining With Ontology Embedding
OntoProtein This is the implement of the paper "OntoProtein: Protein Pretraining With Ontology Embedding". OntoProtein is an effective method that mak
CSPML (crystal structure prediction with machine learning-based element substitution)
CSPML (crystal structure prediction with machine learning-based element substitution) CSPML is a unique methodology for the crystal structure predicti
A small automated test structure using python to test *.cpp codes
Get Started Insert C++ Codes Add Test Code Run Test Samples Check Coverages Insert C++ Codes you can easily add c++ files in /inputs directory there i
TGRNet: A Table Graph Reconstruction Network for Table Structure Recognition
TGRNet: A Table Graph Reconstruction Network for Table Structure Recognition Xue, Wenyuan, et al. "TGRNet: A Table Graph Reconstruction Network for Ta
"Structure-Augmented Text Representation Learning for Efficient Knowledge Graph Completion"(WWW 2021)
STAR_KGC This repo contains the source code of the paper accepted by WWW'2021. "Structure-Augmented Text Representation Learning for Efficient Knowled
PyTorch implemention of ICCV'21 paper SGPA: Structure-Guided Prior Adaptation for Category-Level 6D Object Pose Estimation
SGPA: Structure-Guided Prior Adaptation for Category-Level 6D Object Pose Estimation This is the PyTorch implemention of ICCV'21 paper SGPA: Structure
HistoSeg : Quick attention with multi-loss function for multi-structure segmentation in digital histology images
HistoSeg : Quick attention with multi-loss function for multi-structure segmentation in digital histology images Histological Image Segmentation This
Tree Nested PyTorch Tensor Lib
DI-treetensor treetensor is a generalized tree-based tensor structure mainly developed by OpenDILab Contributors. Almost all the operation can be supp
Python-boilerplate - Python Boilerplate Project Structure
python-boilerplate Python Boilerplate Project Structure Folder Structure .github
Code repository for Self-supervised Structure-sensitive Learning, CVPR'17
Self-supervised Structure-sensitive Learning (SSL) Ke Gong, Xiaodan Liang, Xiaohui Shen, Liang Lin, "Look into Person: Self-supervised Structure-sensi
💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)
A 3D Generative Model for Structure-Based Drug Design Coming soon... Citation @inproceedings{luo2021sbdd, title={A 3D Generative Model for Structu
Toolchain for project structure and documents optimisation
ritocco Toolchain for project structure and documents optimisation
Python-based Informatics Kit for Analysing Chemical Units
INSTALLATION Python-based Informatics Kit for the Analysis of Chemical Units Step 1: Make a conda environment: conda create -n pikachu python=3.9 cond
Fairstructure - Structure your data in a FAIR way using google sheets or TSVs
Fairstructure - Structure your data in a FAIR way using google sheets or TSVs. These are then converted to LinkML, and from there other formats
Markov bot - A Writing bot based on Markov Chain for Data Structure Lab
基于马尔可夫链的写作机器人 前端 用html/css完成 Demo展示(已给出文本的相应展示) 用户提供相关的语料库后训练的成果 后端 要完成的几个接口 解析文
BasicNeuralNetwork - This project looks over the basic structure of a neural network and how machine learning training algorithms work
BasicNeuralNetwork - This project looks over the basic structure of a neural network and how machine learning training algorithms work. For this project, I used the sigmoid function as an activation function along with stochastic gradient descent to adjust the weights and biases.
Lolviz - A simple Python data-structure visualization tool for lists of lists, lists, dictionaries; primarily for use in Jupyter notebooks / presentations
lolviz By Terence Parr. See Explained.ai for more stuff. A very nice looking javascript lolviz port with improvements by Adnan M.Sagar. A simple Pytho
Losslandscapetaxonomy - Taxonomizing local versus global structure in neural network loss landscapes
Taxonomizing local versus global structure in neural network loss landscapes Int
PyTorch Lightning + Hydra. A feature-rich template for rapid, scalable and reproducible ML experimentation with best practices. ⚡🔥⚡
Lightning-Hydra-Template A clean and scalable template to kickstart your deep learning project 🚀 ⚡ 🔥 Click on Use this template to initialize new re
Chemical Structure Generator
CSG: Chemical Structure Generator A simple Chemical Structure Generator. Requirements Python 3 (= v3.8) PyQt5 (optional; = v5.15.0 required for grap
General purpose Slater-Koster tight-binding code for electronic structure calculations
tight-binder Introduction General purpose tight-binding code for electronic structure calculations based on the Slater-Koster approximation. The code
Official Pytorch Implementation of 3DV2021 paper: SAFA: Structure Aware Face Animation.
SAFA: Structure Aware Face Animation (3DV2021) Official Pytorch Implementation of 3DV2021 paper: SAFA: Structure Aware Face Animation. Getting Started
PyTorch code of "SLAPS: Self-Supervision Improves Structure Learning for Graph Neural Networks"
SLAPS-GNN This repo contains the implementation of the model proposed in SLAPS: Self-Supervision Improves Structure Learning for Graph Neural Networks
Chemical Analysis Calculator, with full solution display.
Chemicology Chemical Analysis Calculator, to solve problems efficiently by displaying whole solution. Go to releases for downloading .exe, .dmg, Linux
💡Python package for HTTP/1.1 style headers. Parse headers to objects. Most advanced available structure for http headers.
HTTP Headers, the Complete Toolkit 🧰 Object-oriented headers. Kind of structured headers. ❓ Why No matter if you are currently dealing with code usin
Data Structure With Python
Data-Structure-With-Python- Python programs also include in this repo Stack A stack is a linear data structure that stores items in a Last-In/First-Ou
Simple pdf editor while preserving structure and format.
SIMPdf Simple pdf editor while preserving structure and format.
Implementation for paper "STAR: A Structure-aware Lightweight Transformer for Real-time Image Enhancement" (ICCV 2021).
STAR-pytorch Implementation for paper "STAR: A Structure-aware Lightweight Transformer for Real-time Image Enhancement" (ICCV 2021). CVF (pdf) STAR-DC
C3DPO - Canonical 3D Pose Networks for Non-rigid Structure From Motion.
C3DPO: Canonical 3D Pose Networks for Non-Rigid Structure From Motion By: David Novotny, Nikhila Ravi, Benjamin Graham, Natalia Neverova, Andrea Vedal
Official Pytorch implementation of Scene Representation Networks: Continuous 3D-Structure-Aware Neural Scene Representations
Scene Representation Networks This is the official implementation of the NeurIPS submission "Scene Representation Networks: Continuous 3D-Structure-Aw
Interactive chemical viewer for 2D structures of small molecules
👀 mols2grid mols2grid is an interactive chemical viewer for 2D structures of small molecules, based on RDKit. ➡️ Try the demo notebook on Google Cola
A Python library for electronic structure pre/post-processing
PyProcar PyProcar is a robust, open-source Python library used for pre- and post-processing of the electronic structure data coming from DFT calculati
An SE(3)-invariant autoencoder for generating the periodic structure of materials
Crystal Diffusion Variational AutoEncoder This software implementes Crystal Diffusion Variational AutoEncoder (CDVAE), which generates the periodic st
[AAAI 2022] Sparse Structure Learning via Graph Neural Networks for Inductive Document Classification
Sparse Structure Learning via Graph Neural Networks for inductive document classification Make graph dataset create co-occurrence graph for datasets.
The source code of the paper "SHGNN: Structure-Aware Heterogeneous Graph Neural Network"
SHGNN: Structure-Aware Heterogeneous Graph Neural Network The source code and dataset of the paper: SHGNN: Structure-Aware Heterogeneous Graph Neural
CONCEPT (COsmological N-body CodE in PyThon) is a free and open-source simulation code for cosmological structure formation
CONCEPT (COsmological N-body CodE in PyThon) is a free and open-source simulation code for cosmological structure formation. The code should run on any Linux system, from massively parallel computer clusters to laptops.
Implementation of "Semi-supervised Domain Adaptive Structure Learning"
Semi-supervised Domain Adaptive Structure Learning - ASDA This repo contains the source code and dataset for our ASDA paper. Illustration of the propo
A JSON-friendly data structure which allows both object attributes and dictionary keys and values to be used simultaneously and interchangeably.
A JSON-friendly data structure which allows both object attributes and dictionary keys and values to be used simultaneously and interchangeably.
Larch: Applications and Python Library for Data Analysis of X-ray Absorption Spectroscopy (XAS, XANES, XAFS, EXAFS), X-ray Fluorescence (XRF) Spectroscopy and Imaging
Larch: Data Analysis Tools for X-ray Spectroscopy and More Documentation: http://xraypy.github.io/xraylarch Code: http://github.com/xraypy/xraylarch L
Simple Tensorflow implementation of "Adaptive Convolutions for Structure-Aware Style Transfer" (CVPR 2021)
AdaConv — Simple TensorFlow Implementation [Paper] : Adaptive Convolutions for Structure-Aware Style Transfer (CVPR 2021) Note This repository does no
Garbage classification using structure data.
垃圾分类模型使用说明 1.包含以下数据文件 文件 描述 data/MaterialMapping.csv 物体以及其归类的信息 data/TestRecords 光谱原始测试数据 CSV 文件 data/TestRecordDesc.zip CSV 文件描述文件 data/Boundaries.cs
Systemic Evolutionary Chemical Space Exploration for Drug Discovery
SECSE SECSE: Systemic Evolutionary Chemical Space Explorer Chemical space exploration is a major task of the hit-finding process during the pursuit of
Implementation of the ivis algorithm as described in the paper Structure-preserving visualisation of high dimensional single-cell datasets.
Implementation of the ivis algorithm as described in the paper Structure-preserving visualisation of high dimensional single-cell datasets.
Flask pre-setup architecture. This can be used in any flask project for a faster and better project code structure.
Flask pre-setup architecture. This can be used in any flask project for a faster and better project code structure. All the required libraries are already installed easily to use in any big project.
Codebase for Inducing Causal Structure for Interpretable Neural Networks
Interchange Intervention Training (IIT) Codebase for Inducing Causal Structure for Interpretable Neural Networks Release Notes 12/01/2021: Code and Pa
Code and Data for the paper: Molecular Contrastive Learning with Chemical Element Knowledge Graph [AAAI 2022]
Knowledge-enhanced Contrastive Learning (KCL) Molecular Contrastive Learning with Chemical Element Knowledge Graph [ AAAI 2022 ]. We construct a Chemi
My notes on Data structure and Algos in golang implementation and python
My notes on DS and Algo Table of Contents Arrays LinkedList Trees Types of trees: Tree/Graph Traversal Algorithms Heap Priorty Queue Trie Graphs Graph
Implementation of "Semi-supervised Domain Adaptive Structure Learning"
Semi-supervised Domain Adaptive Structure Learning - ASDA This repo contains the source code and dataset for our ASDA paper. Illustration of the propo
The source code of "SIDE: Center-based Stereo 3D Detector with Structure-aware Instance Depth Estimation", accepted to WACV 2022.
SIDE: Center-based Stereo 3D Detector with Structure-aware Instance Depth Estimation The source code of our work "SIDE: Center-based Stereo 3D Detecto
Making Structure-from-Motion (COLMAP) more robust to symmetries and duplicated structures
SfM disambiguation with COLMAP About Structure-from-Motion generally fails when the scene exhibits symmetries and duplicated structures. In this repos
AugLiChem - The augmentation library for chemical systems.
AugLiChem Welcome to AugLiChem! The augmentation library for chemical systems. This package supports augmentation for both crystaline and molecular sy
This tool is designed to help administrators get an overview of their Active Directory structure.
This tool is designed to help administrators get an overview of their Active Directory structure. In the group view you can see all elements of an AD (OU, USER, GROUPS, COMPUTERS etc.). In the user view one sees all users according to their Manager/Manager of Hierarchy.
Repository containing documentation about the Minecraft Legacy FUI file structure
Repository containing documentation about the Minecraft Legacy FUI file structure
A logical, reasonably standardized, but flexible project structure for doing and sharing data science work.
Cookiecutter Data Science A logical, reasonably standardized, but flexible project structure for doing and sharing data science work. Project homepage
An implementation for the ICCV 2021 paper Deep Permutation Equivariant Structure from Motion.
Deep Permutation Equivariant Structure from Motion Paper | Poster This repository contains an implementation for the ICCV 2021 paper Deep Permutation
COLMAP - Structure-from-Motion and Multi-View Stereo
COLMAP About COLMAP is a general-purpose Structure-from-Motion (SfM) and Multi-View Stereo (MVS) pipeline with a graphical and command-line interface.
Geometric Vector Perceptrons --- a rotation-equivariant GNN for learning from biomolecular structure
Geometric Vector Perceptron Implementation of equivariant GVP-GNNs as described in Learning from Protein Structure with Geometric Vector Perceptrons b
A Python Tools to imaging the shallow seismic structure
ShallowSeismicImaging Tools to imaging the shallow seismic structure, above 10 km, based on the ZH ratio measured from the ambient seismic noise, and
Bio-Computing Platform Featuring Large-Scale Representation Learning and Multi-Task Deep Learning “螺旋桨”生物计算工具集
English | 简体中文 Latest News 2021.10.25 Paper "Docking-based Virtual Screening with Multi-Task Learning" is accepted by BIBM 2021. 2021.07.29 PaddleHeli
AptaMat is a simple script which aims to measure differences between DNA or RNA secondary structures.
AptaMAT Purpose AptaMat is a simple script which aims to measure differences between DNA or RNA secondary structures. The method is based on the compa
Code for generating alloy / disordered structures through the special quasirandom structure (SQS) algorithm
Code for generating alloy / disordered structures through the special quasirandom structure (SQS) algorithm
Erosion and dialation using structure element in OpenCV python
Erosion and dialation using structure element in OpenCV python
Python program for analyzing the output files of phonopy.
PhononTools Description Python program to analyze the results generated by phonopy. Using the .yaml and .dat files that phonopy generates one can plot
Introduce QML-like declarative structure to Python world. Developer writes only pure Python code for QML.
Introduce QML-like declarative structure to Python world. Developer writes only pure Python code for QML.
A CROSS-MODAL FUSION NETWORK BASED ON SELF-ATTENTION AND RESIDUAL STRUCTURE FOR MULTIMODAL EMOTION RECOGNITION
CFN-SR A CROSS-MODAL FUSION NETWORK BASED ON SELF-ATTENTION AND RESIDUAL STRUCTURE FOR MULTIMODAL EMOTION RECOGNITION The audio-video based multimodal
python's memory-saving dictionary data structure
ConstDict python代替的Dict数据结构 若字典不会增加字段,只读/原字段修改 使用ConstDict可节省内存 Dict()内存主要消耗的地方: 1、Dict扩容机制,预留内存空间 2、Dict也是一个对象,内部会动态维护__dict__,增加slot类属性可以节省内容 节省内存大小
This project aims to be a handler for input creation and running of multiple RICEWQ simulations.
What is autoRICEWQ? This project aims to be a handler for input creation and running of multiple RICEWQ simulations. What is RICEWQ? From the descript
Structure Information is the Key: Self-Attention RoI Feature Extractor in 3D Object Detection
Structure Information is the Key: Self-Attention RoI Feature Extractor in 3D Object Detection abstract:Unlike 2D object detection where all RoI featur
Python Example Project Structure
Python Example Project Structure Example of statuses that can be in readme: Visit my docs for the full documentation, examples and guides. With this p
This repo represents all we learned and are learning in Data Structure course.
DataStructure Journey This repo represents all we learned and are learning in Data Structure course which is based on CLRS book and is being taught by
Deep generative models of 3D grids for structure-based drug discovery
What is liGAN? liGAN is a research codebase for training and evaluating deep generative models for de novo drug design based on 3D atomic density grid
Hierarchical probabilistic 3D U-Net, with attention mechanisms (—𝘈𝘵𝘵𝘦𝘯𝘵𝘪𝘰𝘯 𝘜-𝘕𝘦𝘵, 𝘚𝘌𝘙𝘦𝘴𝘕𝘦𝘵) and a nested decoder structure with deep supervision (—𝘜𝘕𝘦𝘵++).
Hierarchical probabilistic 3D U-Net, with attention mechanisms (—𝘈𝘵𝘵𝘦𝘯𝘵𝘪𝘰𝘯 𝘜-𝘕𝘦𝘵, 𝘚𝘌𝘙𝘦𝘴𝘕𝘦𝘵) and a nested decoder structure with deep supervision (—𝘜𝘕𝘦𝘵++). Built in TensorFlow 2.5. Configured for voxel-level clinically significant prostate cancer detection in multi-channel 3D bpMRI scans.
Code for our NeurIPS 2021 paper 'Exploiting the Intrinsic Neighborhood Structure for Source-free Domain Adaptation'
Exploiting the Intrinsic Neighborhood Structure for Source-free Domain Adaptation (NeurIPS 2021) Code for our NeurIPS 2021 paper 'Exploiting the Intri
A wrapper for DVD file structure and ISO files.
vs-parsedvd DVDs were an error. A wrapper for DVD file structure and ISO files. You can find me in the IEW Discord server
Unit testing AWS interactions with pytest and moto. These examples demonstrate how to structure, setup, teardown, mock, and conduct unit testing. The source code is only intended to demonstrate unit testing.
Unit Testing Interactions with Amazon Web Services (AWS) Unit testing AWS interactions with pytest and moto. These examples demonstrate how to structu
This app finds duplicate to near duplicate images by generating a hash value for each image stored with a specialized data structure called VP-Tree which makes searching an image on a dataset of 100Ks almost instantanious
Offline Reverse Image Search Overview This app finds duplicate to near duplicate images by generating a hash value for each image stored with a specia