Visualize a molecule and its conformations in Jupyter notebooks/lab using py3dmol

Overview

Mol Viewer

This is a simple package wrapping py3dmol for a single command visualization of a RDKit molecule and its conformations (embed as Conformer objects in the Molecule)

Installation

pip install molconfviewer

Usage

from molconfviewer import MolConfViewer
mol_conf_viewer = MolConfViewer() 
mol_conf_viewer.view(mol=mol) # where mol is a rdkit mol

See the MolConfViewer object code to customize the visualization. For more possibilities, please check py3dmol and 3dmol.js.

Owner
Benoît BAILLIF
PhD student in computational chemistry in Cambridge UK
Benoît BAILLIF
Quickly and easily create / train a custom DeepDream model

Dream-Creator This project aims to simplify the process of creating a custom DeepDream model by using pretrained GoogleNet models and custom image dat

56 Jan 03, 2023
Lime: Explaining the predictions of any machine learning classifier

lime This project is about explaining what machine learning classifiers (or models) are doing. At the moment, we support explaining individual predict

Marco Tulio Correia Ribeiro 10.3k Jan 01, 2023
🎆 A visualization of the CapsNet layers to better understand how it works

CapsNet-Visualization For more information on capsule networks check out my Medium articles here and here. Setup Use pip to install the required pytho

Nick Bourdakos 387 Dec 06, 2022
A library for debugging/inspecting machine learning classifiers and explaining their predictions

ELI5 ELI5 is a Python package which helps to debug machine learning classifiers and explain their predictions. It provides support for the following m

2.6k Dec 30, 2022
A collection of research papers and software related to explainability in graph machine learning.

A collection of research papers and software related to explainability in graph machine learning.

AstraZeneca 1.9k Dec 26, 2022
Auralisation of learned features in CNN (for audio)

AuralisationCNN This repo is for an example of auralisastion of CNNs that is demonstrated on ISMIR 2015. Files auralise.py: includes all required func

Keunwoo Choi 39 Nov 19, 2022
Implementation of linear CorEx and temporal CorEx.

Correlation Explanation Methods Official implementation of linear correlation explanation (linear CorEx) and temporal correlation explanation (T-CorEx

Hrayr Harutyunyan 34 Nov 15, 2022
Python Library for Model Interpretation/Explanations

Skater Skater is a unified framework to enable Model Interpretation for all forms of model to help one build an Interpretable machine learning system

Oracle 1k Dec 27, 2022
Pytorch implementation of convolutional neural network visualization techniques

Convolutional Neural Network Visualizations This repository contains a number of convolutional neural network visualization techniques implemented in

Utku Ozbulak 7k Jan 03, 2023
python partial dependence plot toolbox

PDPbox python partial dependence plot toolbox Motivation This repository is inspired by ICEbox. The goal is to visualize the impact of certain feature

Li Jiangchun 722 Dec 30, 2022
Code for "High-Precision Model-Agnostic Explanations" paper

Anchor This repository has code for the paper High-Precision Model-Agnostic Explanations. An anchor explanation is a rule that sufficiently “anchors”

Marco Tulio Correia Ribeiro 735 Jan 05, 2023
Bias and Fairness Audit Toolkit

The Bias and Fairness Audit Toolkit Aequitas is an open-source bias audit toolkit for data scientists, machine learning researchers, and policymakers

Data Science for Social Good 513 Jan 06, 2023
Convolutional neural network visualization techniques implemented in PyTorch.

This repository contains a number of convolutional neural network visualization techniques implemented in PyTorch.

1 Nov 06, 2021
JittorVis - Visual understanding of deep learning model.

JittorVis - Visual understanding of deep learning model.

182 Jan 06, 2023
PyTorch implementation of DeepDream algorithm

neural-dream This is a PyTorch implementation of DeepDream. The code is based on neural-style-pt. Here we DeepDream a photograph of the Golden Gate Br

121 Nov 05, 2022
Python implementation of R package breakDown

pyBreakDown Python implementation of breakDown package (https://github.com/pbiecek/breakDown). Docs: https://pybreakdown.readthedocs.io. Requirements

MI^2 DataLab 41 Mar 17, 2022
Visual Computing Group (Ulm University) 99 Nov 30, 2022
Algorithms for monitoring and explaining machine learning models

Alibi is an open source Python library aimed at machine learning model inspection and interpretation. The focus of the library is to provide high-qual

Seldon 1.9k Dec 30, 2022
⬛ Python Individual Conditional Expectation Plot Toolbox

⬛ PyCEbox Python Individual Conditional Expectation Plot Toolbox A Python implementation of individual conditional expecation plots inspired by R's IC

Austin Rochford 140 Dec 30, 2022
treeinterpreter - Interpreting scikit-learn's decision tree and random forest predictions.

TreeInterpreter Package for interpreting scikit-learn's decision tree and random forest predictions. Allows decomposing each prediction into bias and

Ando Saabas 720 Dec 22, 2022