112 Open source projects that are alternatives of or similar to Scopy

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.

Python for chemoinformatics

Protwis is the backbone of the GPCRdb. The GPCRdb contains reference data, interactive visualisation and experiment design tools for G protein-coupled receptors (GPCRs).

⚛️ RDKit Python Wheels on PyPi. 💻 pip install rdkit-pypi

Web Interface for ChEMBL @ EMBL-EBI

Computational Analysis of Novel Drug Opportunities

A Docker-based, cloudable platform for the development of chemoinformatics-centric web applications and microservices.

A curated list of resources for machine learning for small-molecule drug discovery

Molecular informatics toolkit with a comprehensive integration of bioinformatics and cheminformatics tools for drug discovery.

NequIP is a code for building E(3)-equivariant interatomic potentials

MolMap: An Efficient Convolutional Neural Network Based Molecular Deep Learning Tool

Python library for the PMS5003 particulate sensor

Chemical Structure Handling for Pandas DataFrames

Deep learning toolkit for Drug Design with Pareto-based Multi-Objective optimization in Polypharmacology

Molecular dynamics simulation software

A Chemical Knowledge Graph of What is Common in the World.

Python Qt Window class for compatibility between VFX programs

Showcase of Redis integration with Python FastAPI framework as API backend for RDKit: Open-Source Cheminformatics Software

🐧[Archived][Unofficial] Python wrapper for Papago translation service

odr.chalmers.se/handle/20.500.12380/256629?locale=en

TF2 Deep FloorPlan Recognition using a Multi-task Network with Room-boundary-Guided Attention. Enable tensorboard, quantization, flask, tflite, docker, github actions and google colab.

3D molecular fingerprints

Drug-Drug Interaction Predicting by Neural Network Using Integrated Similarity

A curated list of Cheminformatics libraries and software.

Python package for graph neural networks in chemistry and biology

🔬📚 Galaxy Tool wrappers

A deep learning framework for molecular docking

Deep Learning library built from scratch with Python and NumPy

This is the repository containing the source code for my Master's thesis research, about predicting drug-target interaction using deep learning.

The Biochemical Algorithms Library

Official Python client for accessing ChEMBL API.

Cheminformatics formulae for the Homebrew package manager

Empirical wavelet transform (EWT) in Python

A lightweight python-only library for reading and writing SMILES strings

A PyTorch Implementation of "Optimization of Molecules via Deep Reinforcement Learning".

Version 3 of Chem4Word - A Chemistry Add-In for Microsoft Word

Probabilistic Inference for NOvel Therapeutics

Ideas for chemical similarity searches in MongoDB.

Python library for the Pimoroni Track Ball Breakout

Collection of data sets of molecules for a validation of properties inference

screenlamp is a Python toolkit for hypothesis-driven virtual screening

Supported highly optimized and flexible genetic algorithm package for python

Implementation of the paper - Automatic chemical design using a data-driven continuous representation of molecules

Universal cheminformatics libraries, utilities and database search tools

Deep Reinforcement Learning for de-novo Drug Design

A Modern, user-friendly command-line HTTP client for the API testing, and if you're stuck - Search and browse StackOverflow without leaving the CLI

Open Drug Discovery Toolkit

No description or website provided.

Python wrapper for the PubChem PUG REST API.

Python library to control an ST7735 TFT LCD display. Allows simple drawing on the display without installing a kernel module.

A Javascript cheminformatics toolkit.

Graph-based machine learning for chemical property prediction

ANI-1 neural net potential with python interface (ASE)

A powerful, colorful, beautiful command-line-interface for pypi.org

Python for chemoinformatics

Mol2vec - an unsupervised machine learning approach to learn vector representations of molecular substructures

Fast and scalable uncertainty quantification for neural molecular property prediction, accelerated optimization, and guided virtual screening.

A tool for retrosynthetic planning

A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.

IUPAC SMILES+ Specification