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An open API service indexing awesome lists of open source software.
Molecule
Molecule is designed to aid in the development and testing of Ansible roles.
Molecule provides support for testing with multiple instances, operating systems and distributions, virtualization providers, test frameworks, and testing scenarios.
Molecule encourages an approach that results in consistently developed roles that are well-written, easily understood and maintained.
- GitHub: https://github.com/topics/molecule
- Wikipedia: https://en.wikipedia.org/wiki/Ansible_(software)
- Repo: https://github.com/ansible/molecule
- Created by: John Dewey
- Released: February 21, 2017
- Last updated: 2024-12-17 00:19:24 UTC
- JSON Representation
https://github.com/cloudalchemy/ansible-prometheus
Deploy Prometheus monitoring system
ansible metrics-gathering molecule monitoring prometheus tox
Last synced: 26 Sep 2024
https://github.com/bradyajohnston/molecularnodes
Toolbox for molecular animations in Blender, powered by Geometry Nodes.
biochemistry blender blender-addon geometry-nodes molecular molecular-dynamics molecular-graphics molecular-modeling molecule pdb protein protein-data-bank protein-structure protein-visualization proteins sciart structural-biology visualisation
Last synced: 19 Dec 2024
https://github.com/BradyAJohnston/MolecularNodes
Toolbox for molecular animations in Blender, powered by Geometry Nodes.
biochemistry blender blender-addon geometry-nodes molecular molecular-dynamics molecular-graphics molecular-modeling molecule pdb protein protein-data-bank protein-structure protein-visualization proteins sciart structural-biology visualisation
Last synced: 12 Nov 2024
https://github.com/awslabs/dgl-lifesci
Python package for graph neural networks in chemistry and biology
bioinformatics cheminformatics deep-learning dgl drug-discovery geometric-deep-learning graph-neural-networks molecule
Last synced: 20 Dec 2024
https://github.com/BioPandas/biopandas
Working with molecular structures in pandas DataFrames
bioinformatics computational-biology drug-discovery mol2 molecular-structures molecule molecules pandas-dataframe pdb pdb-files protein-structure
Last synced: 25 Nov 2024
https://github.com/biopandas/biopandas
Working with molecular structures in pandas DataFrames
bioinformatics computational-biology drug-discovery mol2 molecular-structures molecule molecules pandas-dataframe pdb pdb-files protein-structure
Last synced: 19 Dec 2024
https://rasbt.github.io/biopandas
Working with molecular structures in pandas DataFrames
bioinformatics computational-biology drug-discovery mol2 molecular-structures molecule molecules pandas-dataframe pdb pdb-files protein-structure
Last synced: 08 Sep 2024
https://github.com/calebbell/thermo
Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)
chemical-engineering cheminformatics chemistry combustion density environmental-engineering equation-of-state heat-capacity mechanical-engineering molecule physics process-simulation solubility surface-tension thermal-conductivity thermodynamics vapor-pressure viscosity
Last synced: 18 Dec 2024
https://github.com/CalebBell/thermo
Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)
chemical-engineering cheminformatics chemistry combustion density environmental-engineering equation-of-state heat-capacity mechanical-engineering molecule physics process-simulation solubility surface-tension thermal-conductivity thermodynamics vapor-pressure viscosity
Last synced: 14 Nov 2024
https://github.com/charnley/rmsd
Calculate Root-mean-square deviation (RMSD) of two molecules, using rotation, in xyz or pdb format
alignment assignment atoms kabsch molecule pdb reordering rmsd structure xyz
Last synced: 20 Dec 2024
https://github.com/cloudalchemy/ansible-grafana
Platform for analytics and monitoring
analytics ansible grafana metrics-visualization molecule monitoring tox
Last synced: 27 Sep 2024
https://github.com/cloudalchemy/ansible-node-exporter
Provision basic metrics exporter for prometheus monitoring tool
ansible collector metrics metrics-gathering molecule prometheus-exporter tox
Last synced: 26 Sep 2024
https://github.com/datamol-io/datamol
Molecular Processing Made Easy.
cheminformatics drug-design drug-discovery medicinal-chemistry molecule molecules python rdkit
Last synced: 19 Dec 2024
https://github.com/ansible/vscode-ansible
vscode/vscodium extension for providing Ansible auto-completion and integrating quality assurance tools like ansible-lint, ansible syntax check, yamllint, molecule and ansible-test.
ansible-dev-tools ansible-language-server ansible-lint hack hacktoberfest lsp molecule taskfile vscode-extension
Last synced: 16 Dec 2024
https://github.com/minkaixu/geodiff
Implementation of GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation (ICLR 2022).
computational-biology computational-chemistry conformation diffusion-models generative-models graph-neural-networks iclr iclr2022 molecule score-matching
Last synced: 16 Dec 2024
https://github.com/MinkaiXu/GeoDiff
Implementation of GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation (ICLR 2022).
computational-biology computational-chemistry conformation diffusion-models generative-models graph-neural-networks iclr iclr2022 molecule score-matching
Last synced: 28 Nov 2024
https://github.com/atosatto/ansible-dockerswarm
Docker Engine clustering using "Swarm Mode" and Ansible
ansible docker docker-swarm molecule swarm-mode
Last synced: 15 Dec 2024
https://github.com/zjunlp/mol-instructions
[ICLR 2024] Mol-Instructions: A Large-Scale Biomolecular Instruction Dataset for Large Language Models
ai-for-science biomedical dataset datasets generation iclr2024 instruction instruction-following instructions large-language-models llama mol-instruction molecule natural-language-processing protein resource science
Last synced: 18 Dec 2024
https://github.com/yuyangw/molclr
Implementation of MolCLR: "Molecular Contrastive Learning of Representations via Graph Neural Networks" in PyG.
deep-learning graph-neural-networks molecule pytorch pytorch-geometric self-supervised-learning
Last synced: 17 Dec 2024
https://github.com/hicai-zju/scientific-llm-survey
Scientific Large Language Models: A Survey on Biological & Chemical Domains
cell genome large-language-models llms molecule multimodal protein sci-llm science-research scientific-languages survey text
Last synced: 17 Dec 2024
https://github.com/partridgejiang/kekule.js
A Javascript cheminformatics toolkit.
cheminformatics chemistry javascript molecule
Last synced: 15 Dec 2024
https://github.com/HICAI-ZJU/Scientific-LLM-Survey?tab=readme-ov-file
Scientific Large Language Models: A Survey on Biological & Chemical Domains
cell genome large-language-models llms molecule multimodal protein sci-llm science-research scientific-languages survey text
Last synced: 12 Nov 2024
https://github.com/minkaixu/geoldm
Geometric Latent Diffusion Models for 3D Molecule Generation
deep-generative-model diffusion-models drug-discovery geometric-deep-learning icml-2023 molecule molecule-generation
Last synced: 18 Dec 2024
https://github.com/mojaie/moleculargraph.jl
Graph-based molecule modeling toolkit for cheminformatics
cheminformatics chemistry graph julia julia-language mcs molecular-modeling molecule toolkit
Last synced: 16 Dec 2024
https://github.com/lsj2408/transformer-m
[ICLR 2023] One Transformer Can Understand Both 2D & 3D Molecular Data (official implementation)
general-purpose-molecular-model graph-neural-network graph-transformer molecular-modeling molecule transformer
Last synced: 09 Oct 2024
https://github.com/Acellera/moleculekit
MoleculeKit: Your favorite molecule manipulation kit
drug-discovery machine-learning molecular-modeling molecular-simulation molecule proteins
Last synced: 16 Nov 2024
https://github.com/acellera/moleculekit
MoleculeKit: Your favorite molecule manipulation kit
drug-discovery machine-learning molecular-modeling molecular-simulation molecule proteins
Last synced: 21 Dec 2024
https://github.com/mojaie/MolecularGraph.jl
Graph-based molecule modeling toolkit for cheminformatics
cheminformatics chemistry graph julia julia-language mcs molecular-modeling molecule toolkit
Last synced: 30 Oct 2024
https://github.com/chao1224/GraphMVP
Pre-training Molecular Graph Representation with 3D Geometry, ICLR'22 (https://openreview.net/forum?id=xQUe1pOKPam)
contrastive-learning generative-model geometry graph molecule pretraining self-supervised self-supervised-learning
Last synced: 16 Nov 2024
https://github.com/chao1224/graphmvp
Pre-training Molecular Graph Representation with 3D Geometry, ICLR'22 (https://openreview.net/forum?id=xQUe1pOKPam)
contrastive-learning generative-model geometry graph molecule pretraining self-supervised self-supervised-learning
Last synced: 09 Oct 2024
https://github.com/rdkit/rdkit-js
A powerful cheminformatics and molecule rendering toolbelt for JavaScript, powered by RDKit .
cheminformatics drug-discovery javascript molecule molecule-viewer molecule-visualization node-js npm rdkit react wasm
Last synced: 21 Dec 2024
https://github.com/thomas0809/molscribe
Robust Molecular Structure Recognition with Image-to-Graph Generation
chemistry deep-learning molecule
Last synced: 15 Dec 2024
https://github.com/tsudalab/chemts
Molecule Design using Monte Carlo Tree Search with Neural Rollout
Last synced: 09 Oct 2024
https://github.com/ansible-community/molecule-vagrant
🚧 Moved to molecule-plugins
ansible hacktoberfest hashicorp molecule molecule-driver vagrant
Last synced: 30 Sep 2024
https://github.com/cloudalchemy/ansible-alertmanager
Deploy Prometheus Alertmanager service
alerting alertmanager ansible molecule prometheus prometheus-alertmanager tox
Last synced: 26 Sep 2024
https://github.com/chao1224/ChatDrug
LLM for Drug Editing, ICLR 2024
chatgpt chatgpt3 conversation domain-feedback drug drug-discovery drug-editing editing llm molecule motif peptide protein retrieval secondary-structure small-molecule structure
Last synced: 16 Nov 2024
https://github.com/grafana/grafana-ansible-collection
grafana.grafana Ansible collection provides modules and roles for managing various resources on Grafana Cloud and roles to manage and deploy Grafana Agent and Grafana
ansible ansible-collection ansible-galaxy ansible-role development devops grafana infrastructure-as-code molecule monitoring observability opentelemetry opentelemetry-collector python scaling yarn
Last synced: 17 Dec 2024
https://github.com/chao1224/chatdrug
LLM for Drug Editing, ICLR 2024
chatgpt chatgpt3 conversation domain-feedback drug drug-discovery drug-editing editing llm molecule motif peptide protein retrieval secondary-structure small-molecule structure
Last synced: 09 Oct 2024
https://github.com/lab-cosmo/chemiscope
An interactive structure/property explorer for materials and molecules
hacktoberfest materials-science molecule visualization web
Last synced: 21 Dec 2024
https://github.com/sleighzy/ansible-kafka
Ansible role for installing and configuring Apache Kafka on RedHat and Debian platforms.
ansible ansible-galaxy ansible-role centos debian kafka molecule redhat rhel
Last synced: 20 Dec 2024
https://github.com/zjunlp/molgen
[ICLR 2024] Domain-Agnostic Molecular Generation with Chemical Feedback
generation huggingface iclr2024 language-model molecular-generation molecular-optimization molecule molgen multitask pre-trained-language-models pre-trained-model pre-training pytorch selfies targeted-molecular-generation
Last synced: 09 Oct 2024
https://github.com/aamini/chemprop
Fast and scalable uncertainty quantification for neural molecular property prediction, accelerated optimization, and guided virtual screening.
active-learning bayesian-optimization chemistry drug-discovery evidential-deep-learning molecule neural-network uncertainty virtual-screening
Last synced: 09 Oct 2024
https://github.com/molstar/vscoding-sequence
VSCode Extension for interactively visualising protein structure data in the editor
molecule molstar pdb pdb-files protein protein-structure structural-biology structure vscode vscode-extension
Last synced: 16 Dec 2024
https://github.com/glambard/molecules_dataset_collection
Collection of data sets of molecules for a validation of properties inference
classification dataset inference machine-learning molecule moleculenet properties rdkit smiles
Last synced: 09 Oct 2024
https://github.com/jonashackt/molecule-ansible-docker-aws
Example project showing how to test Ansible roles with Molecule using Testinfra and a multiscenario approach with Docker, Vagrant & AWS EC2 as infrastructure providers
amazon-web-services ansible ansible-role ansible-test aws aws-ec2 circleci circleci2 docker docker-installation molecule pytest python testinfra travis-ci vagrant virtualbox
Last synced: 16 Dec 2024
https://github.com/sleighzy/ansible-zookeeper
Ansible role for installing and configuring Apache ZooKeeper
ansible ansible-galaxy ansible-role debian molecule redhat rhel zookeeper
Last synced: 21 Dec 2024
https://github.com/zotko/xyz2graph
Convert an xyz file into a molecular graph and create a 3D visualisation of the graph.
3d-plot atomic-coordinates chemical-structures chemistry chemoinformatics computational-chemistry data-visualization molecular-graph molecular-modeling molecule molecule-visualization networkx plotly scientific-computing xyz-files xyz-reader
Last synced: 17 Dec 2024
https://github.com/aksub99/moldqn-pytorch
A PyTorch Implementation of "Optimization of Molecules via Deep Reinforcement Learning".
chemistry deep-learning dqn-pytorch drug-discovery inverse-design machine-learning materials-informatics materials-science molecule python pytorch pytorch-implementation pytorch-rl reinforcement-learning
Last synced: 09 Oct 2024
https://github.com/osu-nlp-group/llm4chem
Official code repo for the paper "LlaSMol: Advancing Large Language Models for Chemistry with a Large-Scale, Comprehensive, High-Quality Instruction Tuning Dataset"
ai4science chemistry llms molecule
Last synced: 18 Dec 2024
https://github.com/geerlingguy/molecule-playbook-testing
This is an example from the Ansible 101 livestream
ansible ansible-101 example github-actions molecule
Last synced: 09 Oct 2024
https://github.com/deepgraphlearning/diffpack
Implementation of DiffPack: A Torsional Diffusion Model for Autoregressive Protein Side-Chain Packing
deep-learning diffusion-models molecule protein-structure score-based-generative-modeling score-matching
Last synced: 09 Oct 2024
https://github.com/geerlingguy/docker-ubuntu2204-ansible
Ubuntu 22.04 LTS (Jammy Jellyfish) Docker container for Ansible playbook and role testing.
ansible docker jammy-jellyfish molecule testing ubuntu
Last synced: 09 Oct 2024
https://github.com/autodesk/molecule-3d-for-react
3D molecular visualization React component using 3Dmol.js
Last synced: 01 Nov 2024
https://github.com/mcellteam/cellblender
Create, Simulate, Visualize, and Analyze Realistic 3D Cell Models
Last synced: 09 Oct 2024
https://github.com/cloudalchemy/ansible-blackbox-exporter
Blackbox prober exporter
ansible blackbox-exporter molecule monitoring prometheus prometheus-exporter tox
Last synced: 26 Sep 2024
https://github.com/ansible/tox-ansible
The tox-ansible plugin dynamically creates a full matrix of python interpreter and ansible-core version environments for running integration, sanity, and unit for an ansible collection both locally and in a Github action. tox virtual environments are leveraged for collection building, collection installation, dependency installation, and testing.
ansible ansible-dev-tools ansible-devtools molecule molecule-plugin tox-environment tox-plugin
Last synced: 16 Dec 2024
https://github.com/aromanro/hartreefock
A program implementing the Hartree–Fock (also post-HF: MP2, CCSD(T), CIS and TDHF/RPA)/self-consistent field method (also DIIS) with Gaussian orbitals
atom computational-chemistry computational-physics eigen gaussian gdi-plus hartree-fock mfc molecule orbital physics quantum quantum-chemistry quantum-chemistry-programs quantum-mechanics self-constent-field
Last synced: 18 Dec 2024
https://github.com/gofrolist/molecule-action
GitHub Action for running molecule as part of your workflows!
Last synced: 22 Dec 2024
https://github.com/MinkaiXu/ConfVAE-ICML21
An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)
bilevel-optimization computational-biology computational-chemistry conformation generative-models graph-neural-networks icml-2021 molecule pytorch vae
Last synced: 28 Nov 2024
https://github.com/chem4word/version3
Version 3 of Chem4Word - A Chemistry Add-In for Microsoft Word
addin cheminformatics chemistry microsoft-office microsoft-word molecule openxml openxml-sdk structure
Last synced: 09 Oct 2024
https://github.com/ansible-community/molecule-ec2
🚧 Migrated inside molecule-plugins
ansible hacktoberfest molecule molecule-driver
Last synced: 26 Sep 2024
https://github.com/minkaixu/confvae-icml21
An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)
bilevel-optimization computational-biology computational-chemistry conformation generative-models graph-neural-networks icml-2021 molecule pytorch vae
Last synced: 09 Oct 2024
https://github.com/gersteinlab/genai4drug
drug-discovery genai molecule protein
Last synced: 09 Oct 2024
https://github.com/robertdebock/ansible-role-logrotate
Install and configure logrotate on your system.
ansible logrotate molecule monitoring playbook system tox
Last synced: 17 Dec 2024
https://github.com/keiserlab/keras-neural-graph-fingerprint
Keras implementation of Neural Graph Fingerprints as proposed by Duvenaud et al., 2015
atom differentiable-models fingerprint gpu graph graph-algorithms keras molecule morgan-fingerprints neural-networks tensor
Last synced: 09 Oct 2024
https://github.com/makeitworkpress/wp-components
A library of the most common WordPress components, useful for theme and plugin development.
atom components-library molecule php wordpress wordpress-components wordpress-development wordpress-plugin wordpress-theme wp-components
Last synced: 10 Oct 2024
https://github.com/minkaixu/cgcf-confgen
:test_tube: Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)
conformation conformation-generation conformer iclr iclr2021 molecule pytorch
Last synced: 09 Oct 2024
https://github.com/uoi-io/ansible-haproxy
Ansible HAproxy role for Unified OpenStack Installer and others.
ansible ansible-playbook galaxy haproxy load-balancer loadbalancer loadbalancing molecule playbook role
Last synced: 15 Dec 2024
https://github.com/dylanwal/chemistry_drawer
Draw molecules with plotly!
chemical cheminformatics chemistry molecule plotly rdkit smiles structure
Last synced: 01 Nov 2024
https://github.com/webcyou/apbcss
APB CSS - Atomic Parts Base CSS -
apb-css atomic-parts button-icon css icons molecule oocss oocss-smacss skin smacss
Last synced: 09 Oct 2024
https://github.com/chao1224/geossl
GeoSSL: Molecular Geometry Pretraining with SE(3)-Invariant Denoising Distance Matching, ICLR'23 (https://openreview.net/forum?id=CjTHVo1dvR)
denoising-diffusion diffusion-models geometry molecular-geometries molecule pretraining self-supervised self-supervised-learning
Last synced: 09 Oct 2024
https://github.com/chao1224/n_gram_graph
N-Gram Graph: Simple Unsupervised Representation for Graphs, NeurIPS'19 (https://arxiv.org/abs/1806.09206)
drug drug-discovery molecular-graph molecule n-gram n-gram-graph pretraining
Last synced: 09 Oct 2024
https://github.com/molecule-js/moleculejs
A library for creating fast and reactive Custom Elements
custom-elements declarative frontend lit-html molecule ui webcomponents
Last synced: 01 Oct 2024
https://github.com/robertdebock/ansible-role-rsyslog
Install and configure rsyslog on your system.
ansible installer molecule monitoring package playbook rsyslog tox
Last synced: 17 Dec 2024
https://github.com/molgw/molgw
Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters
bethe-salpeter dft fortran greens-functions hartree-fock molecule mpi quantum-mechanics scalapack tddft
Last synced: 09 Oct 2024
https://github.com/graph-0/jodo
Learning Joint 2D & 3D Diffusion Models for Complete Molecule Generation
diffusion-models graph-neural-networks molecule
Last synced: 09 Oct 2024
https://github.com/robertdebock/ansible-role-openvpn
Install and configure openvpn server or client on your system.
ansible molecule networking openvpn playbook tox
Last synced: 09 Oct 2024
https://github.com/ansible-community/molecule-libvirt
Molecule LibVirt Provider
ansible hacktoberfest libvirt molecule molecule-driver
Last synced: 26 Sep 2024
https://github.com/qcscine/molassembler
Chemoinformatics toolkit with support for inorganic molecules
chemistry chemoinformatics conformer-generator data-structures graph-algorithms molecule molecule-builder stereochemistry
Last synced: 09 Oct 2024
https://github.com/lean-delivery/ansible-development-kit
Ansible Development Kit (roles development)
ansible ansible-roles cookiecutter development-kit molecule
Last synced: 13 Oct 2024
https://github.com/frankwswang/quiqbox.jl
Exploring the computational power of fermionic quantum systems. Ab initio computation and basis set optimization for electronic structure problems.
automatic-differentiation basis-set computational-chemistry electronic-structure hartree-fock julia many-body-physics molecular-integrals molecule quantum quantum-chemistry
Last synced: 09 Oct 2024
https://github.com/dj-wasabi/ansible-ossec-server
Installing and maintaining the ossec-server for RedHat/Debian/Ubuntu.
ansible-role molecule ossec ossec-server
Last synced: 09 Oct 2024
https://github.com/yunjaechoi/vaemols
Variational Autoencoder for Molecules
molecule rdkit tensorflow variational-autoencoder
Last synced: 12 Oct 2024
https://github.com/yuleicul/obsidian-ketcher
View or draw chemical structures and reactions using Ketcher.
chemistry ketcher molecule obsidian-plugin
Last synced: 09 Oct 2024
https://github.com/chao1224/moleculesde
A Group Symmetric Stochastic Differential Equation Model for Molecule Multi-modal Pretraining, ICML'23
conformation diffusion generation geometry group-equivariant-neural-network molecule pretraining reflection-antisymmetric representation sde stochastic-differential-equation
Last synced: 09 Oct 2024
https://github.com/lhm30/pidginv2
PIDGIN Version 2: Prediction IncluDinG INactivity: Version 2 (LEGACY VERSION)
cheminformatics chemoinformatics molecule pubchem random-forest target target-prediction target-predictions weight
Last synced: 09 Oct 2024
https://github.com/tridentbio/trident-chemwidgets
Jupyter Widgets to interact with molecular datasets.
chemistry jupyter jupyter-notebook molecule notebook visualization
Last synced: 09 Oct 2024
https://github.com/chao1224/Loss-Balanced-Task-Weighting
Loss-Balanced Task Weighting to Reduce Negative Transfer in Multi-Task Learning, AAAI-SA'19
molecule multi-task-learning negative-transfer transfer-learning
Last synced: 05 Nov 2024
https://github.com/chao1224/loss-balanced-task-weighting
Loss-Balanced Task Weighting to Reduce Negative Transfer in Multi-Task Learning, AAAI-SA'19
molecule multi-task-learning negative-transfer transfer-learning
Last synced: 09 Oct 2024