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asap

Fast and accurate Active SAmpling method for Pairwise comparisons

ase_ani

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

askcos

Software package for computer aided synthesis planning

askcos-1

http://askcos.mit.edu

askcos_synthesizability

aspartate_racemase_ligands_simlarity_score

An R script that uses MACCS166 chemical fingerprint and calculates Jaccard Index/Tanimoto Coefficient for a list of Aspartate Racemase Ligands

aspen

ASPEN repository, associated with 2019 publication

assessing_mol_prediction_confidence

https://arxiv.org/abs/2102.11439

ast2ast

Translates an R function into an external pointer to a C++ function. The typical use case intended by 'ast2ast' are functions describing ode-systems.

astrazeneca_adme_casestudy

Case study analysis of publicly available AstraZeneca data sets CHEMBL3301363 and CHEMBL3301365

astrochem_embedding

Language models for astrochemistry

astrochem_ml

Cheminformatics tools for astrochemistry

asuratbi

A pipeline especially built for computing several single-cell datasets

asynt-gan

Computer-assisted de novo design of natural product mimetics offers a viable strategy to reduce synthetic efforts and obtain natural-product-inspired bioactive small molecules but suffers from several limitations. Deep Learning techniques can help address these shortcomings. We propose the generation of synthetic molecule structures that optimizes the binding affinity to a target. To achieve this, we leverage on important advancements in Deep Learning. Our approach generalizes to systems beyond the source system and achieves generation of complete structures that optimize the binding to a target unseen during training. Translating the input sub-systems into the latent space permits the ability to search for similar structures and the sampling from the latent space for generation.

atla_curation

This repository contains supplementary materials for the Alternative to Laboratory Animals publication about data reproducibility in animal testing and the impact of data curation on machine learning models.

atligator

Analysis and design of protein-protein or protein-peptide interactions based on atlas database.

atom-path-descriptor-based-machine-learning

Paper: Fast and accurate prediction of partial charges using Atom-Path-Descriptor-based machine learning

atom-type-prediction

atomic_coordinates-energy_nnps

A repo for the code developed for extracting atomic coordinates and energies to train atomic NNs and neural network potentials.

atomicchargecalculator2

Atomic Charge Calculator II (ACC II) is an application for fast calculation of partial atomic charges.

atomorder

Maps atoms from reactants to products in a reaction.

atse

Code for paper "ATSE: a peptide toxicity predictor by exploiting structural and evolutionary information based on graph neural network and attention mechanism"

attentivefp

attentivefp_durg_discovery

toxcast AUC 0.803

augmented-gcn

auto-flow

AutoFlow : Automatic machine learning workflow modeling platform

auto-modeling

Auto Modeling in Statistical Inference

auto-qchem

auto-qpcr

A program to automatically process qPCR data from csv files in any PCR machine. To create a normalized table of RNA/DNA quantities, statistics and bar charts.

autoai

Python based framework for Automatic AI for Regression and Classification over numerical data. Performs model search, hyper-parameter tuning, and high-quality Jupyter Notebook code generation.