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PyMOL is a capable molecular viewer and renderer. It can be used to prepare publication-quality figures, to share interactive results with your colleagues, or to generate pre-rendered animations.
coordgenlibs contains algorithms to generate 2D coordinates of molecules including macrocycles and metal complexes. It has an emphasis on quality rather than speed.
libcint is a C library (also with a Fortran API) to evaluate one- and two-electron integrals for GTOs.
Spglib is a library for finding and handling crystal symmetries written in C. Spglib can be used to:
Find symmetry operations
Identify space-group type
Wyckoff position assignment
Refine crystal structure
Find a primitive cell
Search irreducible k-points
FreeSASA is a command line tool and C-library for calculating SASAs. By default Lee & Richards' algorithm is used, but Shrake & Rupley's is also available. Both can be parameterized to arbitrary precision, and for high resolution versions of the algorithms, the calculations give identical results.
RingDecomposerLib is a library for the calculation of unique ring families, relevant cycles, the smallest set of smallest rings and other ring topology descriptions.
This is a generic C++ library that can be used to rapidly align two small molecules in 3D space, with shape - and optionally color - Tanimoto scoring.
MoleQueue is a system-tray resident desktop application for abstracting, managing, and coordinating the execution of tasks both locally and on remote computational resources. Users can set up local and remote queues that describe where the task will be executed. Each queue can have programs, with templates to facilitate the execution of the program. Input files can be staged, and output files collected using a standard interface.
libmsym is a C library dealing with point group symmetry in molecules.
Avogadro 2 is an advanced molecule editor and visualizer designed for use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas. It offers flexible high quality rendering and a powerful plugin architecture.
The InChI (IUPAC International Chemical Identifier) algorithm turns chemical structures into machine-readable strings of information. InChIs are unique to the compound they describe and can encode absolute stereochemistry making chemicals and chemistry machine-readable and discoverable. A simple analogy is that InChI is the bar-code for chemistry and chemical structures.
maeparser is a parser for Schrodinger Maestro files.
TRAJNG (Trajectory next generation) is a program library for handling molecular dynamics (MD) trajectories. It can store coordinates, and optionally velocities and the H-matrix. Coordinates and velocities are stored with user-specified precision.
qcint is an optimized version of libcint, a C library (also with a Fortran API) to evaluate one- and two-electron integrals for Gaussian type functions.
This is the precise pre-release version of Chez Scheme from a specific Racket release. It is used to build Racket and to bootstrap the released version of Chez Scheme.
Chez Scheme is both a programming language and a high-performance implementation of that language. The language is a superset of R6RS Scheme with numerous extensions, including native threads, non-blocking I/O, local modules, and much more. Chez Scheme compiles source expressions incrementally to machine code, providing the speed of compiled code in an interactive system. The system is intended to be as reliable and efficient as possible, with reliability taking precedence over efficiency if necessary.
This package provides a library of procedures for formatting Scheme objects to text in various ways, and for easily concatenating, composing and extending these formatters efficiently without resorting to capturing and manipulating intermediate strings.
This package provides a set of MIT/GNU Scheme compatibility libraries for Chez Scheme. The main goal was to provide the functionality required to port the program Scmutils to Chez Scheme.
Chez Scheme is a self-hosting compiler: building it requires ``boot files'' containing the Scheme-implemented portions compiled for the current platform. (Chez can then cross-compile bootfiles for all other supported platforms.)
This package provides boot files for the released version of Chez Scheme bootstrapped by chez-scheme-for-racket. Chez Scheme 9.5.4 or any later version can be used for bootstrapping. Guix ultimately uses the Racket package cs-bootstrap to bootstrap its initial version of Chez Scheme.
The Nanopass framework is an embedded domain-specific language for writing compilers composed of several simple passes that operate over well-defined intermediate languages. The goal of this organization is both to simplify the understanding of each pass, because it is responsible for a single task, and to simplify the addition of new passes anywhere in the compiler. Nanopass reduces the boilerplate required to create compilers, making them easier to understand and maintain.
This package provides a port of the MIT/GNU Scheme Scmutils program to Chez Scheme. The port consists of a set of libraries providing most of the functionality of the original.
Schemesh is an interactive shell scriptable in Lisp. It supports interactive line editing, autocompletion, history and the familiar Unix shell syntax.
Chez-sockets is an extensible sockets library for Chez Scheme.
This package provides a superset of the popular Scheme match package by Andrew Wright, written in fully portable syntax-rules and thus preserving hygiene.