Gabe Gomes's repositories
anagostic_contra-electrostatic_H-bonds
A repo for the xyz files from the paper "Mapping C-H•••M interactions in confined spaces: (α-ICyDᴹᵉ)Au, Ag, Cu complexes reveal “contra-electrostatic H-bonds” masquerading as anagostic interactions".
TSCoDe
TSCoDe is a systematical conformational embedder for small molecules. It helps computational chemists build transition states and binding poses precisely in an automated way. It is thought as a tool to explore complex multimolecular conformational space fast and systematically, and yield a series of starting points for higher-level calculations.
applied-ai-for-materials
Course materials for "Applied AI for Materials Science and Engineering"
chatgpt-retrieval-plugin
The ChatGPT Retrieval Plugin lets you easily search and find personal or work documents by asking questions in everyday language.
xtb-gaussian
A wrapper to run xtb inside Gaussian.
alin23-mac-utils
Small utilities for macOS
awesome-cheminformatics
A curated list of Cheminformatics libraries and software.
vaskas-space
Iridium complexes and their properties
cmu-bayesopt-lecture
material for guest lecture for Digital Molecular Design Studio (CHM 09-860)
data_science_course
CHE 599 at Oregon State University
funsies
funsies is a lightweight workflow engine 🔧
geomConvert
A python utility to convert between XYZ and Z-matrix geometries.
gpg-topgrade
Upgrade all the things
gpt-pilot
PoC for a scalable dev tool that writes entire apps from scratch while the developer oversees the implementation
HGNN
Hypergraph Neural Networks (AAAI 2019)
iacta
Code for the paper "Automatic Discovery of Chemical Reactions Using Imposed Activation"
inter
The Inter font family
Jprogdyn
Quasiclassical and classical dynamics with Gaussian
stoned-selfies
This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discovery (STONED) Algorithm for Molecules using SELFIES
utilities
scripts for computational chemistry
utilities-1
utilities for computational chemistry