Search Results for "molecular"

...Version 2 modernizes the stack with a cleaner core package and breaking changes relative to V1, focusing on simpler installs and a stable API surface for production and research. The centerpiece models (e.g., UMA variants) plug directly into the ASE ecosystem via a FAIRChem calculator, so users can run relaxations, molecular dynamics, spin-state energetics, and surface catalysis workflows with the same pretrained network by switching a task flag. Tasks span heterogeneous domains—catalysis (OC20-style), inorganic materials (OMat), molecules (OMol), MOFs (ODAC), and molecular crystals (OMC)—allowing one model family to serve many simulations. The README provides quick paths for pulling models (e.g., via Hugging Face access), then running energy/force predictions on GPU or CPU.

...You can use our Python API to build a prototype of your pipeline and use Towhee to automatically optimize it for production-ready environments. From images to text to 3D molecular structures, Towhee supports data transformation for nearly 20 different unstructured data modalities. We provide end-to-end pipeline optimizations, covering everything from data decoding/encoding, to model inference, making your pipeline execution 10x faster. Towhee provides out-of-the-box integration with your favorite libraries, tools, and frameworks, making development quick and easy. ...

Tahoe is a research-oriented platform for the development of numerical methods and models for the simulation of complex material behavior.

Olex2 is visualisation software for small-molecule crystallography developed at Durham University/EPSRC. It provides comprehensive tools for crystallographic model manipulation for the end user and an extensible development framework for programmers. The project has been supported by Olexsys Ltd since 2010.

Molecular-Dreams was developed on Linux, but it could be easily ported to other platforms, as MacOSX, Windows, Android and others. Finally and simplifying my thoughts, I could say, Variables and Procedures are Energy-Quantum, Objects are Atoms, Applications are Molecules, and so System is the Matter.

An open source workbench for chemo- and bioinformatics built on the Eclipse Rich Client Platform (RCP).

Molecular-Dreams-GUI permits to develop applications with graphic interfaces based on Qt, simply using ".ui" Qt-Designer files. Its target consists of a wrapping structure around all QtObjects and QWidgets associated to GUI; MdWrappers will permit easily to use the Qt interface from Javascript applications. It also will make an using-abstraction of LibQwt.

The BioNLP UIMA Component Repository provides UIMA wrappers for novel and well-known 3rd-party NLP tools used in biomedical text prosessing, such as tokenizers, parsers, named entity taggers, and tools for evaluation.

The Structural Proteomics Application Development Environment is a Python tool kit for developing and deploying bioinformatics applications. Handles graphics, analysis, and modeling of protein sequence and structure. Source and Win installers available. SPADE source code can be cloned from http://www.github.com/deaconjs/SPADE.

Cca-forum unifies the Common Component Architecture tools and tutorial. It includes the CCA specifications, the Ccaffeine framework for HPC, and related tools. These support multilanguage scientific and parallel computing.

jSim for Gromacs is a Graphical User Interface for the Molecular Dynamics Package Gromacs. It has a project style interface to organize your md simulations. It is also possible to start md simulations on remote computers with ssh.

ChIPOTle 2.0 is a user friendly tool for performing peak detection in ChIP-chip signal. The tool also has functions for probe sorting, signal normalization, replication merging, and multiple correction testing in a windows interface or *nix command line.

The Biomolecule Toolkit is a library for modeling biological macromolecules such as proteins, DNA and RNA. It provides a C++ interface for common tasks in structural biology to facilitate the development of molecular modeling, design and analysis tools.

The Genomic Diversity and Phenotype Data Model (GDPDM) captures molecular and phenotypic diversity data. MySQL databases are used to implement the schema. This project develops software tools (written in Java, Perl, etc.) associated with this model.