(T)orsion (A)ngular (B)in (S)trings: Quantifying flexibility by introducing a discrete vector representation of a conformer's dihedral angles to allow for counting of states.

Scalene: a high-performance, high-precision CPU, GPU, and memory profiler for Python with AI-powered optimization proposals

An extremely fast Python linter and code formatter, written in Rust.

An extremely fast Python package and project manager, written in Rust.

Python implementation of the Codemodder framework

Perception and labelling of stereogenic centres in chemical structures

Compile Time Regular Expression in C++

Run only the tests that are relevant for your changes

SWIG is a software development tool that connects programs written in C and C++ with a variety of high-level programming languages.

nanobind: tiny and efficient C++/Python bindings

Seamless operability between C++11 and Python

Memray is a memory profiler for Python

Near Zero-Overhead Python Code Coverage

Extensions to the Waf build system

Analyze how a Git repo grows over time

a header-only, constexpr alternative to gperf for C++14 users

Argument Parser for Modern C++

maestro file parser

Schrodinger-developed 2D Coordinate Generation

The official sources for the RDKit library