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layeqa's Projects

exiftool icon exiftool

ExifTool meta information reader/writer

exiv2 icon exiv2

Image metadata library and tools

fah-xchem icon fah-xchem

Tools and infrastructure for automated compound discovery using Folding@home

fahmunge icon fahmunge

Tools for Munging Folding@Home datasets

forgi icon forgi

An RNA manipulation library.

fortuna icon fortuna

Adaptive sampling methods for optimising simulations

fragmenstein icon fragmenstein

Scaffold hopping between bound compounds by stitching them together like a reanimated corpse.

fragmenter icon fragmenter

Fragment molecules for quantum mechanics torsion scans

freesolv icon freesolv

Experimental and calculated small molecule hydration free energies

gb-fb15 icon gb-fb15

For the MD simulation of liquid-crystalline DPPC bilayers.

gcncharge icon gcncharge

Graph convolutional networks for partial atomic charges

geometric icon geometric

Geometry optimization code that includes the TRIC coordinate system

gibbs icon gibbs

Gibbs sampling for expanded ensembles and replica exchange simulations

gibs icon gibs

GIBS: Grand Canonical Monte Carlo (GCMC) simulation program for simulating ion-biomolecule interactions with molecular solvent models

gimlet icon gimlet

Graph Inference on MoLEcular Topology

gln icon gln

Implementation of Retrosynthesis Prediction with Conditional Graph Logic Network

gnina icon gnina

A deep learning framework for molecular docking

go2pdb icon go2pdb

Extract PDB entries annotated with specific GO codes

gpcr icon gpcr

General experimentation on MSMs with GPCRs

grand icon grand

A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.

graph-cnn icon graph-cnn

Implementation of https://arxiv.org/abs/1703.00792.

guthriesolv icon guthriesolv

Experimental small molecule hydration free energy dataset

haplotype-map icon haplotype-map

A library for visualizing haplotype data in the form a colored matrix.

hsa-affinity icon hsa-affinity

All Human Serum Albumin affinity measurements will be deposited here.

hydroxynator icon hydroxynator

Adjusts topology files with GAFF to have GAFF-DC charges

iapetus icon iapetus

Open source toolkit for predicting bacterial porin permeation

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