An expansion for RDKit to read all types of files in one line

Overview

RDMolReader

An expansion for RDKit to read all types of files in one line

How to use?

Add this single .py file to your project and import MolFromFile() from this file.

input: molecule file name

output: a list of molecules (always returns a list, even if you have one molecule)

example:

from RDMolReader import MolFromFile
mol_list = MolFromFile('mymol.mol')  # this returns a list with length 1
mols_list = MolFromFile('mymols.sdf')  # this returns a list of molecules from mymols.sdf file
Owner
Ali Khodabandehlou
As a pharmacist who adores programming, I'm trying to integrate digital life to my field....
Ali Khodabandehlou
T-LOAM: Truncated Least Squares Lidar-only Odometry and Mapping in Real-Time

T-LOAM: Truncated Least Squares Lidar-only Odometry and Mapping in Real-Time The first Lidar-only odometry framework with high performance based on tr

Pengwei Zhou 183 Dec 01, 2022
Source Code for DialogBERT: Discourse-Aware Response Generation via Learning to Recover and Rank Utterances (https://arxiv.org/pdf/2012.01775.pdf)

DialogBERT This is a PyTorch implementation of the DialogBERT model described in DialogBERT: Neural Response Generation via Hierarchical BERT with Dis

Xiaodong Gu 67 Jan 06, 2023
LegoDNN: a block-grained scaling tool for mobile vision systems

Table of contents 1 Introduction 1.1 Major features 1.2 Architecture 2 Code and Installation 2.1 Code 2.2 Installation 3 Repository of DNNs in vision

41 Dec 24, 2022
Re-implementation of 'Grokking: Generalization beyond overfitting on small algorithmic datasets'

Re-implementation of the paper 'Grokking: Generalization beyond overfitting on small algorithmic datasets' Paper Original paper can be found here Data

Tom Lieberum 38 Aug 09, 2022
PyTorch implementation of CVPR'18 - Perturbative Neural Networks

This is an attempt to reproduce results in Perturbative Neural Networks paper. See original repo for details.

Michael Klachko 57 May 14, 2021
Official code of ICCV2021 paper "Residual Attention: A Simple but Effective Method for Multi-Label Recognition"

CSRA This is the official code of ICCV 2021 paper: Residual Attention: A Simple But Effective Method for Multi-Label Recoginition Demo, Train and Vali

163 Dec 22, 2022
Deep Reinforcement Learning based autonomous navigation for quadcopters using PPO algorithm.

PPO-based Autonomous Navigation for Quadcopters This repository contains an implementation of Proximal Policy Optimization (PPO) for autonomous naviga

Bilal Kabas 16 Nov 11, 2022
Code for ICCV2021 paper PARE: Part Attention Regressor for 3D Human Body Estimation

PARE: Part Attention Regressor for 3D Human Body Estimation [ICCV 2021] PARE: Part Attention Regressor for 3D Human Body Estimation, Muhammed Kocabas,

Muhammed Kocabas 277 Jan 03, 2023
Binary classification for arrythmia detection with ECG datasets.

HEART DISEASE AI DATATHON 2021 [Eng] / [Kor] #English This is an AI diagnosis modeling contest that uses the heart disease echocardiography and electr

HY_Kim 3 Jul 14, 2022
Exploiting Robust Unsupervised Video Person Re-identification

Exploiting Robust Unsupervised Video Person Re-identification Implementation of the proposed uPMnet. For the preprint, please refer to [Arxiv]. Gettin

1 Apr 09, 2022
PyTorch implementation of Trust Region Policy Optimization

PyTorch implementation of TRPO Try my implementation of PPO (aka newer better variant of TRPO), unless you need to you TRPO for some specific reasons.

Ilya Kostrikov 366 Nov 15, 2022
Implementation detail for paper "Multi-level colonoscopy malignant tissue detection with adversarial CAC-UNet"

Multi-level-colonoscopy-malignant-tissue-detection-with-adversarial-CAC-UNet Implementation detail for our paper "Multi-level colonoscopy malignant ti

CVSM Group - email: <a href=[email protected]"> 84 Nov 22, 2022
Official PyTorch implementation of the paper "Deep Constrained Least Squares for Blind Image Super-Resolution", CVPR 2022.

Deep Constrained Least Squares for Blind Image Super-Resolution [Paper] This is the official implementation of 'Deep Constrained Least Squares for Bli

MEGVII Research 141 Dec 30, 2022
RINDNet: Edge Detection for Discontinuity in Reflectance, Illumination, Normal and Depth, in ICCV 2021 (oral)

RINDNet RINDNet: Edge Detection for Discontinuity in Reflectance, Illumination, Normal and Depth Mengyang Pu, Yaping Huang, Qingji Guan and Haibin Lin

Mengyang Pu 75 Dec 15, 2022
🛠️ SLAMcore SLAM Utilities

slamcore_utils Description This repo contains the slamcore-setup-dataset script. It can be used for installing a sample dataset for offline testing an

SLAMcore 7 Aug 04, 2022
ReGAN: Sequence GAN using RE[INFORCE|LAX|BAR] based PG estimators

Sequence Generation with GANs trained by Gradient Estimation Requirements: PyTorch v0.3 Python 3.6 CUDA 9.1 (For GPU) Origin The idea is from paper Se

40 Nov 03, 2022
DeLiGAN - This project is an implementation of the Generative Adversarial Network

This project is an implementation of the Generative Adversarial Network proposed in our CVPR 2017 paper - DeLiGAN : Generative Adversarial Net

Video Analytics Lab -- IISc 110 Sep 13, 2022
A python code to convert Keras pre-trained weights to Pytorch version

Weights_Keras_2_Pytorch 最近想在Pytorch项目里使用一下谷歌的NIMA,但是发现没有预训练好的pytorch权重,于是整理了一下将Keras预训练权重转为Pytorch的代码,目前是支持Keras的Conv2D, Dense, DepthwiseConv2D, Batch

Liu Hengyu 2 Dec 16, 2021
Neural Point-Based Graphics

Neural Point-Based Graphics Project   Video   Paper Neural Point-Based Graphics Kara-Ali Aliev1 Artem Sevastopolsky1,2 Maria Kolos1,2 Dmitry Ulyanov3

Ali Aliev 252 Dec 13, 2022
Python Fanduel API (2021) - Lineup Automation

Southpaw is a python package that provides access to the Fanduel API. Optimize your DFS experience by programmatically updating your lineups, analyzin

Brandin Canfield 13 Jan 04, 2023