Search Results for "molecules"
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Showing 27 open source projects for "molecules"
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1
Xournal++
A handwriting notetaking software with PDF annotation support
... by using page previews. Add images and create various shapes, from circles to splines to axis. Snap objects to rectangular grid or degrees of rotation. Create anything from differential equations to electrical circuits or the structural formula of molecules using our built-in LaTeX editor. Customize your toolbar to create a new layout, tailor-made for you. -
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Molsketch
2D molecule editor
Molsketch is a 2D molecular editing tool. Its goal is to help you draw molecules quick and easily. Of course you're creation can be exported afterwards in high quality in a number of vector and bitmap formats. -
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Charmol
Program for molecular graphics
Charmol is a cross-platform GUI/command-line based program for making high-quality pictures of molecular structures, nowadays working on Linux, MacOS and Windows. As output, it produces POV-Ray rendered images or files in VRML format. Charmol is capable of making pictures containing: - from small- to large-size molecules - more molecules together (different settings possible) - orbitals using molden and fchk files (GTO functions up to 'h' angular momentum supported) - surfaces using... -
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MCE - Marching Cube ELD
Crystallographic software for displaying voxel maps - electron density
MCE is an crystallographic experimental program for 3D and 2D electron density map visualization. The software is mainly focused on visualization of ELD calculated from X-ray diffraction data of small molecules, but it will work for small proteins as well. Download the installation file (default download) or find in "Files" the zip-file with instant copy of the program which does not require the installation. -
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5
ADFRsuite
Automated docking software tools from the Sanner lab at Scripps
the ADFRsuite provides a self contain python-based software environment with various tools for automated docking. visit ccsb.scripps.edu/adfr for more info -
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Molecular Dynamics Studio
Molecular Dynamics Cell Construction
This is a collection of software modifications created to integrate NanoEngineer-1, PACKMOL and MSI2LMP for the purpose of easily creating molecular dynamics cells. NanoEngineer-1 is a molecular CAD software written by Nanorex and provides the user an easy way to create molecules, while the software modifications allow the user to type atoms using multiple force fields. PACKMOL can generate a random collection of molecules using the molecule templates from NanoEngineer-1 thus providing... -
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rDock
A Fast, OpenSource Program for Docking Ligands to Proteins and N.Acids
rDock is a fast and versatile Open Source docking program that can be used to dock small molecules against proteins and nucleic acids. It is designed for High Throughput Virtual Screening (HTVS) campaigns and Binding Mode prediction studies. rDock is mainly written in C++ and accessory scripts and programs are written in C++, perl or python languages. The full rDock software package requires less than 50 MB of hard disk space and it is compilable in all Linux computers. Thanks to its design... -
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Molecular Dreams
C++ High level framework thinked for javascript
..., 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. -
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Crygr
Compare and visualize charge densities from various file formats.
This project is a small program using Qt for calculation and visualization of electron charge densities in crystals and molecules. It can create a 2D plane of charge densities or create a 1D representation of the charge densities along a given line, in both cases it can also export the graphical representations to various image formats. The program can import various file formats such as space 3D grids of charge density values, created in a quantum chemistry programs Gaussian, Crystal and VASP... -
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10
PingPongPro
Find ping-pong signatures like a pro
IMPORTANT NOTE: This project has been migrated to GitHub and is no longer maintained here. Please refer to: https://github.com/suhrig/pingpongpro Piwi-interacting RNAs (piRNAs) are a class of small non-coding RNAs, predominantly active in the germ line. There, they limit the detrimental effect of transposons on the genome. They do so by forming a complex with Piwi proteins. The complex binds and then cleaves mRNA molecules of active transposons. The resulting mRNA fragments induce... -
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RDKit
Open-Source Cheminformatics and Machine Learning
A collection of cheminformatics and machine-learning software written in C++ and Python. NOTE: the RDKit source code and downloads are now in github: https://github.com/rdkit/rdkit The core algorithms and data structures are written in C++. Wrappers are provided to use the toolkit from either Python or Java. Additionally, the RDKit distribution includes a PostgreSQL-based cartridge that allows molecules to be stored in relational database and retrieved via substructure and similarity... -
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Animp is an OpenGL program to display movies of particles in motion where the movies are produced by adding calls to animp library routines to simulation code written in either C++ or Fortran. Animp can also display molecules read from PDB files.
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MPQC
Massively Parallel Quantum Chemistry program
The Massively Parallel Quantum Chemistry program, MPQC, computes properties of atoms and molecules from first principles using the time independent Schrödinger equation. -
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Disco (DIStribution of COnformations) is a software package for the estimation of solution conformations of organic molecules. It is rewritten form of NAMFIS method and can be used with the input files generated by Janocchio.
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This is an implementation of the adaptive biasing force method (ABF) in NAMD. The code for ABF was developed by Eric Darve, Stanford University. ABF is a method created by E. Darve and A. Pohorille to calculate the free energy of bio-molecules.
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3DMolvis is a tool designed to make easy learning of basic structure and function of biological molecules.
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TARIS (Tree Analysis and Representation of Isopotential Surfaces) is a software package designed for molecular similarity purposes in the field of Computational Chemistry. Users are allowed to compare molecules through their MEP loading .cube files.
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QMcBeaver is an object-oriented program to perform Quantum Monte Carlo calculations on atoms and molecules. It is designed to be easy to modify, allowing new ideas to be quickly implemented.
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ChemCpp is a C++ toolbox for chemoinformatics focusing on the computation of kernel functions between chemical compounds. Together with Support Vector Machines, these kernel functions find natural applications for virtual screening of molecules.
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Mito-MAS-m is a simulator of the mitochondrial inner membrane and the enzymatic complexes embedded in it, implementing a coarse-grained (CG) model of the molecules using rigid structures and Dissipative Particules Dynamics (DPD) as motion equation.
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RasTop is a molecular graphics program intended for the visualisation of proteins, nucleic acids and small molecules based on the popular Rasmol software. The program is aimed at the rapid visualization and analysis of molecules.
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ConGENER package is a set of combinatorial-computational tools to study families of halogen substituted molecules, so called congeners.
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Moléculas is a strategy game based on WAtomic wish is based on KAtomic. Moléculas add spanish translation, web pages with info of the molecules and 3D animations of the molecules.
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Qumax is an object-oriented Quantum Monte Carlo Program. It allows to perform calculations on atoms, molecules, solids, and provides different techniques to carry out calculations like Variational, Diffusion, Reptation, Stochastic Reconfiguration.
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Protorium is an artificial life simulator, where cells interact with each other. The aim is to find the simplest cell model that could lead to complexe life forms. (the cell model includes molecules, enzymes, RNA, DNA)