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Cresset's Projects

adaptagrams icon adaptagrams

Libraries for constraint-based layout and connector routing for diagrams.

biosimspace icon biosimspace

Code and resources for the EPSRC BioSimSpace project.

cms icon cms

A collection of Django extensions that add content-management facilities to Django projects.

dftd3 icon dftd3

A dispersion correction for density functionals, Hartree-Fock and semi-empirical quantum chemical methods DFT-D3

dlib icon dlib

A toolkit for making real world machine learning and data analysis applications in C++

fpocket icon fpocket

fpocket is a very fast open source protein pocket detection algorithm based on Voronoi tessellation. The platform is suited for the scientific community willing to develop new scoring functions and extract pocket descriptors on a large scale level. fpocket is distributed as free open source software. If you are interested in integrating fpocket in an industrial setting and require official support, please contact Discngine (www.discngine.com).

geometric icon geometric

Geometry optimization code that includes the TRIC coordinate system

grand icon grand

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

jabberdock icon jabberdock

protein docking using a density-based descriptor for atoms charge and dynamics

ngl icon ngl

WebGL protein viewer

openmm icon openmm

OpenMM is a toolkit for molecular simulation using high performance GPU code.

parmed icon parmed

Parameter/topology editor and molecular simulator

pybind11 icon pybind11

Seamless operability between C++11 and Python

rdkit icon rdkit

The official sources for the RDKit library

sdf-parser icon sdf-parser

Parse a SDF file and convert it to an array of objects

sire icon sire

Sire Molecular Simulations Framework

sstmap icon sstmap

Solvation Structure and Thermodynamic Mapping

vmd-plugins icon vmd-plugins

Modified version of VMD pligins which can be build statically. https://www.ks.uiuc.edu/Development/Download/download.cgi?PackageName=VMD

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