Python Chemistry-discovery Resources

Description Killing features Perform a large-scale scans using Nmap! Allows you to use Masscan to scan targets and execute Nmap on detected ports with

🔥 DrugOOD 🔥 : OOD Dataset Curator and Benchmark for AI Aided Drug Discovery This is the official implementation of the DrugOOD project, this is the

Molecular Docking integrated in Jupyter Notebooks Description | Citation | Installation | Examples | Limitations | License Table of content Descriptio

GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation [OpenReview] [arXiv] [Code] The official implementation of GeoDiff: A Geome

(CVPR 2022) TokenCut Pytorch implementation of Tokencut: Self-supervised Transformers for Unsupervised Object Discovery using Normalized Cut Yangtao W

RedTeam Toolkit Note: Only legal activities should be conducted with this project. Red Team Toolkit is an Open-Source Django Offensive Web-App contain

CPDeform Code and data for paper Contact Points Discovery for Soft-Body Manipulations with Differentiable Physics at ICLR 2022 (Spotlight). @InProceed

Description Simple python module (unofficial) allowing you to access data from rapiddns.io. You can also use it as a module. As mentioned on the rapid

Improving evidential deep learning via multi task learning It is a repository of AAAI2022 paper, “Improving evidential deep learning via multi-task le

EmailAll A powerful Email Collect tool 0x1 介绍 😲 EmailAll is a powerful Email Co

FAVD: Featherweight Assisted Vulnerability Discovery This repository contains the replication package for the paper "Featherweight Assisted Vulnerabil

EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein

Large-Scale Unsupervised Object Discovery Huy V. Vo, Elena Sizikova, Cordelia Schmid, Patrick Pérez, Jean Ponce [PDF] We propose a novel ranking-based

TopClus The source code used for Topic Discovery via Latent Space Clustering of Pretrained Language Model Representations, published in WWW 2022. Requ

GeneDisco is a benchmark suite for evaluating active learning algorithms for experimental design in drug discovery.

The GT4SD (Generative Toolkit for Scientific Discovery) is an open-source platform to accelerate hypothesis generation in the scientific discovery process. It provides a library for making state-of-the-art generative AI models easier to use.

NeuroGen: activation optimized image synthesis for discovery neuroscience NeuroGen is a framework for synthesizing images that control brain activatio

Element selection for functional materials discovery by integrated machine learning of atomic contributions to properties 8.11.2021 Andrij Vasylenko I

Lipschitz-constrained Unsupervised Skill Discovery This repository is the official implementation of Seohong Park, Jongwook Choi*, Jaekyeom Kim*, Hong

Live Demo (currently not running, on it) Espial is an engine for automated organization and discovery in knowledge bases. It can be adapted to run wit

Interpretable Control Exploration and Counterfactual Explanation (ICE) on StyleGAN Which Style Makes Me Attractive? Interpretable Control Discovery an

asciiMOL A basic molecule viewer written in Python, using curses; Thus, meant for linux terminals. This is an alpha version, featuring: Opening defaul

The best way to use this material is by forking it by click the Fork button at the top, right corner. Then you will get your own copy to play with! Th

applied-ml Curated papers, articles, and blogs on data science & machine learning in production. ⚙️ Figuring out how to implement your ML project? Lea

STAC Catalog Discovery Simple STAC discovery tool. Just paste the STAC Catalog link and press Enter. Details STAC Discovery tool enables discovering d

Deep Learning for Human Part Discovery in Images - Chainer implementation NOTE: This is not official implementation. Original paper is Deep Learning f

Part Detector Discovery This is the code used in our paper "Part Detector Discovery in Deep Convolutional Neural Networks" by Marcel Simon, Erik Rodne

Manifoldron: Direct Space Partition via Manifold Discovery This respository includes implementations on Manifoldron: Direct Space Partition via Manifo

DefAP is a program developed to facilitate the exploration of a material's defect chemistry. A large number of features are provided and rapid exploration is supported through the use of autoplotting with carefully considered automatic data labelling and simplification options enabling production of publication quality plots.

Generalized Category Discovery This repo is a placeholder for code for our paper: Generalized Category Discovery Abstract: In this paper, we consider

PySDM PySDM is a package for simulating the dynamics of population of particles. It is intended to serve as a building block for simulation systems mo

d o t m o t i f Find graph motifs using intuitive notation DotMotif is a library that identifies subgraphs or motifs in a large graph. It looks like t

Reaction Mechanism Generator (RMG) Description This repository contains the Python version of Reaction Mechanism Generator (RMG), a tool for automatic

Fully automatic light management based on motion as AppDaemon app. 🕓 multiple daytimes to define different scenes for morning, noon, ... 💡 supports

Discovery is an open-source Discord Bot with the main features Tickets, Moderation, Giveaways and Reaction roles.

Chemicology Chemical Analysis Calculator, to solve problems efficiently by displaying whole solution. Go to releases for downloading .exe, .dmg, Linux

A python 3 library which helps in using nmap port scanner. This is done by converting each nmap command into a callable python3 method or function. System administrators can now automatic nmap scans using python

OctaDist Octahedral distortion calculator: A tool for calculating distortion parameters in coordination complexes. https://octadist.github.io/ Registe

naqs-for-quantum-chemistry This repository contains the codebase developed for the paper Autoregressive neural-network wavefunctions for ab initio qua

Aviary The aviary contains: - roost, - wren, cgcnn. The aim is to contain multiple models for materials discovery under a common interface Environment

Documentation | External Resources | Datasets | Examples ChemicalX is a deep learning library for drug-drug interaction, polypharmacy side effect and

WASP2 (Currently in pre-development): Allele-specific pipeline for unbiased read mapping(WIP), QTL discovery(WIP), and allelic-imbalance analysis Requ

GebPy is a Python-based, open source tool for the generation of geological data of minerals, rocks and complete lithological sequences. The data can be generated randomly or with respect to user-defined constraints, for example a specific element concentration within minerals and rocks or the order of units within a complete lithological profile.

elemenpy Hello! elements.py is a small Python periodic table module that is used for calling certain information about an element. Installation Instal

MDAnalysis Repository README [*] MDAnalysis is a Python library for the analysis of computer simulations of many-body systems at the molecular scale,

Automated Testing for Lightning EcoSystem Projects Automate issue discovery for your projects against Lightning nightly and releases. You get CPUs, Mu

SECSE SECSE: Systemic Evolutionary Chemical Space Explorer Chemical space exploration is a major task of the hit-finding process during the pursuit of

LitMatter A template for rapid experimentation and scaling deep learning models on molecular and crystal graphs. How to use Clone this repository and

This folder contains the code for 'Scalable Variational Approaches for Bayesian Causal Discovery'. Installation To install, use conda with conda env c

A deep learning model for data-driven discovery of functional connectivity https://doi.org/10.3390/a14030075 Usman Mahmood, Zengin Fu, Vince D. Calhou

Steerable discovery of neural audio effects Christian J. Steinmetz and Joshua D. Reiss Abstract Applications of deep learning for audio effects often

PennyLane is a cross-platform Python library for differentiable programming of quantum computers. Train a quantum computer the same way as a neural ne

python-zeroconf Documentation. This is fork of pyzeroconf, Multicast DNS Service Discovery for Python, originally by Paul Scott-Murphy (https://github

MatrixProfile MatrixProfile is a Python 3 library, brought to you by the Matrix Profile Foundation, for mining time series data. The Matrix Profile is

Molecular Sets (MOSES): A benchmarking platform for molecular generation models Deep generative models are rapidly becoming popular for the discovery

insilico: A Python package to process & model ChEMBL data. ChEMBL is a manually curated chemical database of bioactive molecules with drug-like proper

AI-powered literature discovery and review engine for medical/scientific papers paperai is an AI-powered literature discovery and review engine for me

Tiny Obstacle Discovery by Occlusion-aware Multilayer Regression Official Matlab Implementation for "Tiny Obstacle Discovery by Occlusion-aware Multil

GENDIS GENetic DIscovery of Shapelets In the time series classification domain, shapelets are small subseries that are discriminative for a certain cl

self-supervised-landmarks Repository for self-supervised landmark discovery Requirements pytorch pynrrd (for 3d images) Usage The use of this models i

causal-learn: Causal Discovery for Python Causal-learn is a python package for causal discovery that implements both classical and state-of-the-art ca

Rotapy Purpose Generate Gaussian 09 input files for the rotamers of an input compound. Distance to the axis of rotation remains constant throughout th

freud Overview The freud Python library provides a simple, flexible, powerful set of tools for analyzing trajectories obtained from molecular dynamics

Polypharmacy - DDI - Synergy Survey The Survey Paper This repository accompanies our survey paper A Unified View of Relational Deep Learning for Polyp

This package is a python library with tools for the Molecular Simulation - Software Gromos. It allows you to easily set up, manage and analyze simulations in python.

Subdah 🔎 another subdomains scanner. Installation ⚠️ Python 3.10 required ⚠️ $ git clone https://github.com/traumatism/subdah $ cd subdah $ pip3 inst

From "Onion Not Found" to Guard Discovery (PETS'22) This repository holds the code and data for our PETS'22 paper titled 'From "Onion Not Found" to Gu

Drug Discovery App A Drug Discovery App Using Lipinski's Rule-of-Five. TAPIWA CHAMBOKO 🚀 About Me I'm a full stack developer experienced in deploying

Polypharmacy - DDI - Synergy Survey The Survey Paper This repository accompanies our survey paper A Unified View of Relational Deep Learning for Polyp

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

ec2-bastion-sshconfig This script will interate over instances found by ec2.py and if those instances are not publically accessible it will search the

signed-area-causal-inference This repository contains code demonstrating the methods outlined in Path Signature Area-Based Causal Discovery in Coupled

DQC: Differentiable Quantum Chemistry Differentiable quantum chemistry package. Currently only support differentiable density functional theory (DFT)

SegSwap Pytorch implementation of paper "Learning Co-segmentation by Segment Swapping for Retrieval and Discovery" [PDF] [Project page] If our project

PyChemia, Python Framework for Materials Discovery and Design PyChemia is an open-source Python Library for materials structural search. The purpose o

CPC_DeepCluster This is the implementation of "SELF SUPERVISED REPRESENTATION LEARNING WITH DEEP CLUSTERING FOR ACOUSTIC UNIT DISCOVERY FROM RAW SPEEC

PiSL A python implementation of Physics-informed Spline Learning for nonlinear dynamics discovery. Sun, F., Liu, Y. and Sun, H., 2021. Physics-informe

LOST Pytorch implementation of the unsupervised object discovery method LOST. More details can be found in the paper: Localizing Objects with Self-Sup

Please star this project! Written in Python Report Bug . Request Feature DISCLAIMER This project is in its early days, everything you see here is almo

Chemistry in python Resources Used The following items are not made by me! Click the words to go to the original source Periodic Tab Json - Used in -

Introduction This repository hosts a sample application that demonstrates integrating Firmalyzer's IoTVAS API with the Rapid7 InsightVM platform. This

Fermi softness calculation for Vienna Ab initio Simulation Package (VASP) Update 1.1.0: Big update: Rewrote the code. Use Bader atomic division instea

PennyLane is a cross-platform Python library for differentiable programming of quantum computers. Train a quantum computer the same way as a neural network.

nlcc Install pip install nlcc Must have Open-AI Codex key: export OPENAI_API_KEY=your key here then nlcc key bindings ctrl-w copy to clipboard (Note

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

👑 Discovery Header DoD Bug-Bounty Did you know that DoD accepts server headers? 😲 (example: apache"version" , php"version") ? In this code it is pos

A Unified Objective for Novel Class Discovery This is the official repository for the paper: A Unified Objective for Novel Class Discovery Enrico Fini

A powerful and flexible machine learning platform for drug discovery

A central task in drug discovery is searching, screening, and organizing large chemical databases. Here, we implement clustering on molecular similarity. We support multiple methods to provide a interactive exploration of chemical space.

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

The tool helps to find hidden parameters that can be vulnerable or can reveal interesting functionality that other hunters miss. Greater accuracy is achieved thanks to the line-by-line comparison of pages, comparison of response code and reflections.

Unsupervised Discovery of Object Radiance Fields by Hong-Xing Yu, Leonidas J. Guibas and Jiajun Wu from Stanford University. arXiv link: https://arxiv

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

Monitor the status of computers on a network using the DDS function of ROS2.

Neighborhood Contrastive Learning for Novel Class Discovery This repository contains the official implementation of our paper: Neighborhood Contrastiv

🧪📈 🐍. The purpose of the panel-chemistry project is to make it really easy for you to do DATA ANALYSIS and build powerful DATA AND VIZ APPLICATIONS within the domain of Chemistry using using Python and HoloViz Panel.

KeypointDeformer: Unsupervised 3D Keypoint Discovery for Shape Control Tomas Jakab, Richard Tucker, Ameesh Makadia, Jiajun Wu, Noah Snavely, Angjoo Ka

SumGNN: Multi-typed Drug Interaction Prediction via Efficient Knowledge Graph Summarization This is the code for our paper ``SumGNN: Multi-typed Drug

TraND This is the code for the paper "Jinkai Zheng, Xinchen Liu, Chenggang Yan, Jiyong Zhang, Wu Liu, Xiaoping Zhang and Tao Mei: TraND: Transferable

Amundsen is a metadata driven application for improving the productivity of data analysts, data scientists and engineers when interacting with data.