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amazon-sagemaker-protein-classification

Implementation of Protein Classification based on subcellular localization using ProtBert(Rostlab/prot_bert_bfd_localization) model from Hugging Face library, based on BERT model trained on large corpus of protein sequences.

chemprop

Message Passing Neural Networks for Molecule Property Prediction

course-qmmm

datascience-and-machinelearning

Data science case studies and machine learning models on various publicly available datasets

firenet-lightweight-network-for-fire-detection

gaussian-output-file-tratment

The script is designed in such a way to extract useful information from the .log (Gaussian output files). Gaussian output files contains cumbersome amount of information that can't be extracted easily using grep and awk function in command line.

gmx_automated_mdsimulation

This bash script requires gromacs and python installed on your system.

gmxvg

Plotting graphs from XVGs generated by GROMACS in Python

gnn_predicting_absorption_spectra

GNN for predicting absorption spectra. Architecture uses Message Passing Framework to understand molecular features.

imagenet_classification

Image classification models based on well establish and freely accessible NN architechtures.

kmeans-clustering

message-passing-neural-network-mpnn-for-regression

SMILES converted into Graphs that contains atomic information, bonding informatics. Graphs considered as input for the NN to Predict Melting Pont of Liquid Crystals (LCs)

molecular_similarity_check

This repository will help you to screen large library of molecules at early stage. This repo comprises 3 notebooks that split large sdf files into smaller sets that are easy to handle, similarity_check_rdkit that uses tanimoto coefficeient to screen the libraries against your target structure.

mordred

a molecular descriptor calculator

organ

Objective-Reinforced Generative Adversarial Networks (ORGAN) for Sequence Generation Models

protein_bert

protein_toxicity_prediction

The prediction_script will enable you to predict whether your query protein sequence is cardiotoxic, neurotoxic, and/or enterotoxic.

proteintox

ProteinTox, a web based application that brings you a platform to predict Protein toxicity using Machine Learned approach.

protmlp

MLP regression of protein sequences

qsar-modelling-different_ml-algorithms

smiles-to-structure-rdkit

Convert SMILES chemical annotation into .png image file

smiles-to-xyz_rdkit

smiles2svg

surfaceracer-outputfile-treament

Project Name: Spike Sensor

varipred

This is the repository for the variant impact predictor VarIpred.